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/Studentbbb-cb851d0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Studentbbb-cb851d0f/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/Studentbbb-cb851d0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Studentbbb-cb851d0f/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/Studentbbb-cb851d0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Studentbbb-cb851d0f/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/Studentbbb-cb851d0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Studentbbb-cb851d0f/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/Studentbbb-cb851d0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Studentbbb-cb851d0f/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/Studentbbb-cb851d0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Studentbbb-cb851d0f/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/Studentbbb-cb851d0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Studentbbb-cb851d0f/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/Studentbbb-cb851d0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Studentbbb-cb851d0f/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/Studentbbb-cb851d0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Studentbbb-cb851d0f/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/Studentbbb-cb851d0f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Studentbbb-cb851d0f/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -202.383846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.383846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.383846 (E_RNA) where: Base-Base interactions energy: -94.228 where: short stacking energy: -94.228 Base-Backbone interact. energy: -0.001 local terms energy: -108.154188 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -170.894196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.894196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.894196 (E_RNA) where: Base-Base interactions energy: -75.806 where: short stacking energy: -64.368 Base-Backbone interact. energy: -0.598 local terms energy: -94.490065 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -171.547505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.547505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.547505 (E_RNA) where: Base-Base interactions energy: -76.986 where: short stacking energy: -74.177 Base-Backbone interact. energy: -0.268 local terms energy: -94.293935 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -165.440922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.440922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.440922 (E_RNA) where: Base-Base interactions energy: -77.833 where: short stacking energy: -49.859 Base-Backbone interact. energy: -0.109 local terms energy: -87.499204 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -153.183537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.183537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.183537 (E_RNA) where: Base-Base interactions energy: -72.247 where: short stacking energy: -65.462 Base-Backbone interact. energy: -0.241 local terms energy: -80.695003 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -8.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -142.496250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.496250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.496250 (E_RNA) where: Base-Base interactions energy: -52.829 where: short stacking energy: -49.471 Base-Backbone interact. energy: -0.538 local terms energy: -89.129212 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -132.107625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.107625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.107625 (E_RNA) where: Base-Base interactions energy: -42.325 where: short stacking energy: -41.489 Base-Backbone interact. energy: -0.663 local terms energy: -89.119827 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -124.690458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.690458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.690458 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.876705 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -217.716342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.716342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.716342 (E_RNA) where: Base-Base interactions energy: -111.542 where: short stacking energy: -83.190 Base-Backbone interact. energy: -1.311 local terms energy: -104.863100 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -190.434635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.434635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.434635 (E_RNA) where: Base-Base interactions energy: -92.449 where: short stacking energy: -76.294 Base-Backbone interact. energy: 0.886 local terms energy: -98.872123 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -204.057868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.057868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.057868 (E_RNA) where: Base-Base interactions energy: -118.628 where: short stacking energy: -61.823 Base-Backbone interact. energy: -0.943 local terms energy: -84.487104 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -258.149505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.149505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.149505 (E_RNA) where: Base-Base interactions energy: -164.003 where: short stacking energy: -81.193 Base-Backbone interact. energy: -1.135 local terms energy: -93.011820 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -136.909304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.909304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.909304 (E_RNA) where: Base-Base interactions energy: -52.411 where: short stacking energy: -52.611 Base-Backbone interact. energy: -0.162 local terms energy: -84.336053 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -198.277799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.277799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.277799 (E_RNA) where: Base-Base interactions energy: -119.097 where: short stacking energy: -51.087 Base-Backbone interact. energy: -0.360 local terms energy: -78.821502 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -124.373770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.373770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.373770 (E_RNA) where: Base-Base interactions energy: -45.336 where: short stacking energy: -43.116 Base-Backbone interact. energy: -0.507 local terms energy: -78.531164 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -8.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -131.205434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.205434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.205434 (E_RNA) where: Base-Base interactions energy: -43.861 where: short stacking energy: -43.861 Base-Backbone interact. energy: 0.793 local terms energy: -88.137609 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -104.840163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.840163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.840163 (E_RNA) where: Base-Base interactions energy: -44.259 where: short stacking energy: -34.117 Base-Backbone interact. energy: -0.259 local terms energy: -60.321247 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: 8.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -97.004677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.004677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.004677 (E_RNA) where: Base-Base interactions energy: -34.939 where: short stacking energy: -28.634 Base-Backbone interact. energy: -1.393 local terms energy: -60.672292 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: 4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -245.433040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.433040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.433040 (E_RNA) where: Base-Base interactions energy: -131.144 where: short stacking energy: -62.202 Base-Backbone interact. energy: -1.141 local terms energy: -113.147745 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -181.800422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.800422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.800422 (E_RNA) where: Base-Base interactions energy: -90.877 where: short stacking energy: -47.167 Base-Backbone interact. energy: -0.088 local terms energy: -90.835210 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -8.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -294.080536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.080536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.080536 (E_RNA) where: Base-Base interactions energy: -197.122 where: short stacking energy: -89.630 Base-Backbone interact. energy: -0.142 local terms energy: -96.816575 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -213.033247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.033247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.033247 (E_RNA) where: Base-Base interactions energy: -126.709 where: short stacking energy: -60.279 Base-Backbone interact. energy: 0.395 local terms energy: -86.719400 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -222.252120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.252120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.252120 (E_RNA) where: Base-Base interactions energy: -136.423 where: short stacking energy: -70.584 Base-Backbone interact. energy: -0.021 local terms energy: -85.807284 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -161.094121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.094121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.094121 (E_RNA) where: Base-Base interactions energy: -79.267 where: short stacking energy: -54.203 Base-Backbone interact. energy: -0.398 local terms energy: -81.430023 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -129.364928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.364928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.364928 (E_RNA) where: Base-Base interactions energy: -49.996 where: short stacking energy: -35.534 Base-Backbone interact. energy: 0.567 local terms energy: -79.935665 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -126.858366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.858366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.858366 (E_RNA) where: Base-Base interactions energy: -53.451 where: short stacking energy: -44.171 Base-Backbone interact. energy: -0.128 local terms energy: -73.279431 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -11.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -134.420920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.420920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.420920 (E_RNA) where: Base-Base interactions energy: -70.054 where: short stacking energy: -30.582 Base-Backbone interact. energy: 0.112 local terms energy: -64.479069 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -109.801962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.801962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.801962 (E_RNA) where: Base-Base interactions energy: -50.542 where: short stacking energy: -44.482 Base-Backbone interact. energy: -0.466 local terms energy: -58.793937 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: 0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -261.067581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.067581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.067581 (E_RNA) where: Base-Base interactions energy: -150.569 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.006 local terms energy: -110.492912 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -294.745753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.745753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.745753 (E_RNA) where: Base-Base interactions energy: -184.326 where: short stacking energy: -91.279 Base-Backbone interact. energy: 0.226 local terms energy: -110.645796 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -225.001397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.001397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.001397 (E_RNA) where: Base-Base interactions energy: -129.502 where: short stacking energy: -80.707 Base-Backbone interact. energy: -0.272 local terms energy: -95.227450 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -250.617146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.617146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.617146 (E_RNA) where: Base-Base interactions energy: -157.743 where: short stacking energy: -73.739 Base-Backbone interact. energy: -0.423 local terms energy: -92.451000 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -15.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -214.569860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.569860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.569860 (E_RNA) where: Base-Base interactions energy: -133.356 where: short stacking energy: -72.754 Base-Backbone interact. energy: -0.437 local terms energy: -80.777551 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -167.759102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.759102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.759102 (E_RNA) where: Base-Base interactions energy: -73.193 where: short stacking energy: -45.077 Base-Backbone interact. energy: -1.047 local terms energy: -93.518704 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -11.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -143.180157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.180157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.180157 (E_RNA) where: Base-Base interactions energy: -74.305 where: short stacking energy: -48.249 Base-Backbone interact. energy: -0.454 local terms energy: -68.420634 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -1.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -125.117899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.117899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.117899 (E_RNA) where: Base-Base interactions energy: -55.145 where: short stacking energy: -34.799 Base-Backbone interact. energy: -0.130 local terms energy: -69.842321 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -110.204945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.204945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.204945 (E_RNA) where: Base-Base interactions energy: -36.901 where: short stacking energy: -36.901 Base-Backbone interact. energy: -0.237 local terms energy: -73.066873 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -7.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -113.193744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.193744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.193744 (E_RNA) where: Base-Base interactions energy: -45.720 where: short stacking energy: -23.961 Base-Backbone interact. energy: -0.279 local terms energy: -67.194936 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -343.131017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.131017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.131017 (E_RNA) where: Base-Base interactions energy: -224.271 where: short stacking energy: -97.991 Base-Backbone interact. energy: -0.775 local terms energy: -118.085428 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -247.219426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.219426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.219426 (E_RNA) where: Base-Base interactions energy: -140.621 where: short stacking energy: -88.219 Base-Backbone interact. energy: -0.224 local terms energy: -106.374935 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -272.213907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.213907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.213907 (E_RNA) where: Base-Base interactions energy: -166.381 where: short stacking energy: -78.294 Base-Backbone interact. energy: -0.422 local terms energy: -105.411026 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -208.455886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.455886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.455886 (E_RNA) where: Base-Base interactions energy: -123.994 where: short stacking energy: -56.078 Base-Backbone interact. energy: -0.913 local terms energy: -83.548977 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -233.390697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.390697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.390697 (E_RNA) where: Base-Base interactions energy: -141.281 where: short stacking energy: -67.283 Base-Backbone interact. energy: -0.252 local terms energy: -91.856731 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -152.664363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.664363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.664363 (E_RNA) where: Base-Base interactions energy: -64.960 where: short stacking energy: -52.506 Base-Backbone interact. energy: -0.285 local terms energy: -87.419472 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -138.581504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.581504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.581504 (E_RNA) where: Base-Base interactions energy: -60.743 where: short stacking energy: -44.241 Base-Backbone interact. energy: -0.325 local terms energy: -77.514142 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -5.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -130.026850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.026850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.026850 (E_RNA) where: Base-Base interactions energy: -57.873 where: short stacking energy: -49.905 Base-Backbone interact. energy: -1.777 local terms energy: -70.376383 where: bonds (distance) C4'-P energy: -4.577 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -15.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -115.079231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.079231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.079231 (E_RNA) where: Base-Base interactions energy: -53.418 where: short stacking energy: -35.221 Base-Backbone interact. energy: 0.752 local terms energy: -62.413786 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -122.588590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.588590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.588590 (E_RNA) where: Base-Base interactions energy: -50.236 where: short stacking energy: -23.409 Base-Backbone interact. energy: -0.329 local terms energy: -72.023536 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -3.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -343.173358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.173358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.173358 (E_RNA) where: Base-Base interactions energy: -222.369 where: short stacking energy: -94.454 Base-Backbone interact. energy: -0.365 local terms energy: -120.439699 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -323.769753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.769753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.769753 (E_RNA) where: Base-Base interactions energy: -214.475 where: short stacking energy: -103.788 Base-Backbone interact. energy: -0.243 local terms energy: -109.051404 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -211.926031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.926031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.926031 (E_RNA) where: Base-Base interactions energy: -109.940 where: short stacking energy: -73.850 Base-Backbone interact. energy: -0.090 local terms energy: -101.895397 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -264.414890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.414890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.414890 (E_RNA) where: Base-Base interactions energy: -167.340 where: short stacking energy: -71.933 Base-Backbone interact. energy: -0.247 local terms energy: -96.828175 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -195.484183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.484183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.484183 (E_RNA) where: Base-Base interactions energy: -103.036 where: short stacking energy: -59.525 Base-Backbone interact. energy: -0.424 local terms energy: -92.023676 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -165.156753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.156753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.156753 (E_RNA) where: Base-Base interactions energy: -85.747 where: short stacking energy: -51.851 Base-Backbone interact. energy: -0.102 local terms energy: -79.308116 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -6.465 tors. eta vs tors. theta energy: -11.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -161.836277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.836277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.836277 (E_RNA) where: Base-Base interactions energy: -86.655 where: short stacking energy: -51.138 Base-Backbone interact. energy: 1.081 local terms energy: -76.262156 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -124.030668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.030668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.030668 (E_RNA) where: Base-Base interactions energy: -57.990 where: short stacking energy: -37.582 Base-Backbone interact. energy: -0.238 local terms energy: -65.802477 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -3.868 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -114.120156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.120156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.120156 (E_RNA) where: Base-Base interactions energy: -44.528 where: short stacking energy: -38.810 Base-Backbone interact. energy: 0.556 local terms energy: -70.148500 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -3.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -110.493524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.493524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.493524 (E_RNA) where: Base-Base interactions energy: -46.127 where: short stacking energy: -39.798 Base-Backbone interact. energy: 1.277 local terms energy: -65.643459 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: 0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -332.226046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.226046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.226046 (E_RNA) where: Base-Base interactions energy: -210.696 where: short stacking energy: -89.652 Base-Backbone interact. energy: -0.064 local terms energy: -121.466240 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -336.237094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.237094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.237094 (E_RNA) where: Base-Base interactions energy: -227.838 where: short stacking energy: -100.531 Base-Backbone interact. energy: -0.305 local terms energy: -108.094403 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -286.841519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.841519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.841519 (E_RNA) where: Base-Base interactions energy: -189.485 where: short stacking energy: -84.881 Base-Backbone interact. energy: -0.468 local terms energy: -96.888313 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -164.716507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.716507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.716507 (E_RNA) where: Base-Base interactions energy: -81.861 where: short stacking energy: -55.949 Base-Backbone interact. energy: -1.491 local terms energy: -81.365133 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -12.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -203.175112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.175112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.175112 (E_RNA) where: Base-Base interactions energy: -109.693 where: short stacking energy: -68.549 Base-Backbone interact. energy: -0.499 local terms energy: -92.983266 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -15.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -158.231231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.231231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.231231 (E_RNA) where: Base-Base interactions energy: -72.517 where: short stacking energy: -59.067 Base-Backbone interact. energy: 1.116 local terms energy: -86.830365 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -11.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -173.446795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.446795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.446795 (E_RNA) where: Base-Base interactions energy: -94.257 where: short stacking energy: -65.576 Base-Backbone interact. energy: -0.352 local terms energy: -78.837420 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -13.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -130.456234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.456234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.456234 (E_RNA) where: Base-Base interactions energy: -56.303 where: short stacking energy: -44.893 Base-Backbone interact. energy: -0.088 local terms energy: -74.065368 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -2.659 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -109.067351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.067351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.067351 (E_RNA) where: Base-Base interactions energy: -42.004 where: short stacking energy: -35.243 Base-Backbone interact. energy: -0.304 local terms energy: -66.759069 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: 5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -119.589417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.589417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.589417 (E_RNA) where: Base-Base interactions energy: -53.539 where: short stacking energy: -36.441 Base-Backbone interact. energy: -0.157 local terms energy: -65.893601 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -10.859 flat angles P-C4'-P energy: -10.109 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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -329.227438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.227438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.227438 (E_RNA) where: Base-Base interactions energy: -212.125 where: short stacking energy: -100.405 Base-Backbone interact. energy: -0.005 local terms energy: -117.096952 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -28.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -348.607340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.607340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.607340 (E_RNA) where: Base-Base interactions energy: -244.565 where: short stacking energy: -106.003 Base-Backbone interact. energy: -0.043 local terms energy: -103.999041 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -311.614353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.614353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.614353 (E_RNA) where: Base-Base interactions energy: -209.927 where: short stacking energy: -93.527 Base-Backbone interact. energy: -0.155 local terms energy: -101.532783 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -221.008556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.008556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.008556 (E_RNA) where: Base-Base interactions energy: -123.352 where: short stacking energy: -65.251 Base-Backbone interact. energy: -0.767 local terms energy: -96.888828 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -14.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -203.726264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.726264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.726264 (E_RNA) where: Base-Base interactions energy: -125.998 where: short stacking energy: -59.598 Base-Backbone interact. energy: 1.157 local terms energy: -78.885271 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -9.565 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -179.832143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.832143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.832143 (E_RNA) where: Base-Base interactions energy: -101.173 where: short stacking energy: -55.584 Base-Backbone interact. energy: -0.282 local terms energy: -78.377268 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -139.542715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.542715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.542715 (E_RNA) where: Base-Base interactions energy: -58.510 where: short stacking energy: -55.061 Base-Backbone interact. energy: 0.159 local terms energy: -81.191963 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -12.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -134.843715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.843715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.843715 (E_RNA) where: Base-Base interactions energy: -59.164 where: short stacking energy: -36.938 Base-Backbone interact. energy: -0.198 local terms energy: -75.481216 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -10.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 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: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -105.573090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.573090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.573090 (E_RNA) where: Base-Base interactions energy: -45.938 where: short stacking energy: -28.794 Base-Backbone interact. energy: -0.883 local terms energy: -58.752796 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -8.008 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -367.157661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.157661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.157661 (E_RNA) where: Base-Base interactions energy: -241.701 where: short stacking energy: -116.911 Base-Backbone interact. energy: -0.319 local terms energy: -125.137924 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -344.703368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.703368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.703368 (E_RNA) where: Base-Base interactions energy: -221.263 where: short stacking energy: -98.056 Base-Backbone interact. energy: -0.013 local terms energy: -123.427034 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -306.507176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.507176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.507176 (E_RNA) where: Base-Base interactions energy: -195.903 where: short stacking energy: -94.426 Base-Backbone interact. energy: 1.161 local terms energy: -111.764703 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -198.829560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.829560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.829560 (E_RNA) where: Base-Base interactions energy: -102.952 where: short stacking energy: -58.459 Base-Backbone interact. energy: -0.513 local terms energy: -95.364860 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -7.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -227.689154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.689154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.689154 (E_RNA) where: Base-Base interactions energy: -148.801 where: short stacking energy: -62.942 Base-Backbone interact. energy: 0.332 local terms energy: -79.220287 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -190.339057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.339057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.339057 (E_RNA) where: Base-Base interactions energy: -104.408 where: short stacking energy: -57.986 Base-Backbone interact. energy: -0.083 local terms energy: -85.848131 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -5.082 tors. eta vs tors. theta energy: -15.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -135.309336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.309336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.309336 (E_RNA) where: Base-Base interactions energy: -65.121 where: short stacking energy: -43.930 Base-Backbone interact. energy: -0.380 local terms energy: -69.808697 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: 0.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -125.258809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.258809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.258809 (E_RNA) where: Base-Base interactions energy: -48.412 where: short stacking energy: -43.360 Base-Backbone interact. energy: 0.742 local terms energy: -77.589227 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -3.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -112.374351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.374351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.374351 (E_RNA) where: Base-Base interactions energy: -35.183 where: short stacking energy: -30.476 Base-Backbone interact. energy: -0.294 local terms energy: -76.897749 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -0.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 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: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -242.775604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.775604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.775604 (E_RNA) where: Base-Base interactions energy: -147.408 where: short stacking energy: -77.214 Base-Backbone interact. energy: -0.061 local terms energy: -95.307151 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -13.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -184.538705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.538705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.538705 (E_RNA) where: Base-Base interactions energy: -89.530 where: short stacking energy: -54.118 Base-Backbone interact. energy: -0.129 local terms energy: -94.880269 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -13.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -188.257709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.257709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.257709 (E_RNA) where: Base-Base interactions energy: -103.110 where: short stacking energy: -57.114 Base-Backbone interact. energy: -0.015 local terms energy: -85.132968 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -12.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -140.824672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.824672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.824672 (E_RNA) where: Base-Base interactions energy: -65.421 where: short stacking energy: -36.703 Base-Backbone interact. energy: -0.437 local terms energy: -74.967161 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -4.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -120.439897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.439897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.439897 (E_RNA) where: Base-Base interactions energy: -43.334 where: short stacking energy: -34.567 Base-Backbone interact. energy: -0.550 local terms energy: -76.555798 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -10.653 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: 9, replica: 4 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -117.189133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.189133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.189133 (E_RNA) where: Base-Base interactions energy: -47.346 where: short stacking energy: -30.444 Base-Backbone interact. energy: -2.502 local terms energy: -67.341066 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: 8.221 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: 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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -254.748042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.748042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.748042 (E_RNA) where: Base-Base interactions energy: -159.196 where: short stacking energy: -79.039 Base-Backbone interact. energy: -0.826 local terms energy: -94.725647 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -190.089152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.089152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.089152 (E_RNA) where: Base-Base interactions energy: -100.014 where: short stacking energy: -42.322 Base-Backbone interact. energy: 1.010 local terms energy: -91.084699 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -9.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -186.407820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.407820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.407820 (E_RNA) where: Base-Base interactions energy: -101.510 where: short stacking energy: -60.350 Base-Backbone interact. energy: -0.781 local terms energy: -84.116287 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -14.108 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: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -154.970079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.970079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.970079 (E_RNA) where: Base-Base interactions energy: -72.490 where: short stacking energy: -39.585 Base-Backbone interact. energy: 2.170 local terms energy: -84.649786 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -3.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -128.831119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.831119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.831119 (E_RNA) where: Base-Base interactions energy: -63.075 where: short stacking energy: -49.704 Base-Backbone interact. energy: -0.207 local terms energy: -65.548664 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: 3.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -115.690542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.690542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.690542 (E_RNA) where: Base-Base interactions energy: -39.247 where: short stacking energy: -39.878 Base-Backbone interact. energy: -0.393 local terms energy: -76.050191 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -102.060748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.060748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.060748 (E_RNA) where: Base-Base interactions energy: -28.969 where: short stacking energy: -26.885 Base-Backbone interact. energy: 1.583 local terms energy: -74.674923 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -0.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -385.716542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.716542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.716542 (E_RNA) where: Base-Base interactions energy: -269.572 where: short stacking energy: -120.993 Base-Backbone interact. energy: -0.117 local terms energy: -116.027765 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -341.580948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.580948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.580948 (E_RNA) where: Base-Base interactions energy: -228.757 where: short stacking energy: -91.701 Base-Backbone interact. energy: -0.442 local terms energy: -112.382070 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -312.800139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.800139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.800139 (E_RNA) where: Base-Base interactions energy: -193.991 where: short stacking energy: -101.722 Base-Backbone interact. energy: -0.000 local terms energy: -118.808723 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -193.187140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.187140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.187140 (E_RNA) where: Base-Base interactions energy: -114.621 where: short stacking energy: -69.004 Base-Backbone interact. energy: -0.236 local terms energy: -78.330452 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -3.315 tors. eta vs tors. theta energy: -11.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -228.765025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.765025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.765025 (E_RNA) where: Base-Base interactions energy: -134.727 where: short stacking energy: -82.216 Base-Backbone interact. energy: -0.022 local terms energy: -94.016502 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -19.531 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: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -186.463946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.463946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.463946 (E_RNA) where: Base-Base interactions energy: -99.865 where: short stacking energy: -55.017 Base-Backbone interact. energy: 1.735 local terms energy: -88.333353 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -10.371 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: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -121.046617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.046617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.046617 (E_RNA) where: Base-Base interactions energy: -52.553 where: short stacking energy: -37.305 Base-Backbone interact. energy: -0.630 local terms energy: -67.862992 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -11.310 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: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -117.360052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.360052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.360052 (E_RNA) where: Base-Base interactions energy: -55.749 where: short stacking energy: -37.181 Base-Backbone interact. energy: 0.363 local terms energy: -61.974035 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: 8.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -112.751930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.751930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.751930 (E_RNA) where: Base-Base interactions energy: -48.234 where: short stacking energy: -28.435 Base-Backbone interact. energy: -0.562 local terms energy: -63.956239 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: 4.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -105.038330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.038330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.038330 (E_RNA) where: Base-Base interactions energy: -37.705 where: short stacking energy: -30.991 Base-Backbone interact. energy: -0.604 local terms energy: -66.729160 where: bonds (distance) C4'-P energy: -11.774 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -13.955 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: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -395.100722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.100722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.100722 (E_RNA) where: Base-Base interactions energy: -267.245 where: short stacking energy: -120.863 Base-Backbone interact. energy: -0.024 local terms energy: -127.832063 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -354.620895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.620895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.620895 (E_RNA) where: Base-Base interactions energy: -237.921 where: short stacking energy: -104.064 Base-Backbone interact. energy: -0.632 local terms energy: -116.068027 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -316.605470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.605470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.605470 (E_RNA) where: Base-Base interactions energy: -202.026 where: short stacking energy: -90.034 Base-Backbone interact. energy: -0.033 local terms energy: -114.546334 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -203.640918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.640918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.640918 (E_RNA) where: Base-Base interactions energy: -118.201 where: short stacking energy: -55.671 Base-Backbone interact. energy: 1.203 local terms energy: -86.643011 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -7.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -222.390959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.390959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.390959 (E_RNA) where: Base-Base interactions energy: -121.425 where: short stacking energy: -64.403 Base-Backbone interact. energy: -0.414 local terms energy: -100.552020 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -17.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -148.620520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.620520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.620520 (E_RNA) where: Base-Base interactions energy: -59.551 where: short stacking energy: -59.551 Base-Backbone interact. energy: 0.627 local terms energy: -89.697158 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -133.407924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.407924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.407924 (E_RNA) where: Base-Base interactions energy: -54.409 where: short stacking energy: -25.474 Base-Backbone interact. energy: -0.296 local terms energy: -78.703014 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: 0.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -134.041083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.041083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.041083 (E_RNA) where: Base-Base interactions energy: -68.249 where: short stacking energy: -43.648 Base-Backbone interact. energy: -0.340 local terms energy: -65.451353 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: -0.168 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: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -123.029056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.029056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.029056 (E_RNA) where: Base-Base interactions energy: -45.627 where: short stacking energy: -44.867 Base-Backbone interact. energy: -0.157 local terms energy: -77.245354 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -5.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -118.152609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.152609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.152609 (E_RNA) where: Base-Base interactions energy: -44.008 where: short stacking energy: -34.127 Base-Backbone interact. energy: -0.395 local terms energy: -73.749434 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -0.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -252.312473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.312473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.312473 (E_RNA) where: Base-Base interactions energy: -159.838 where: short stacking energy: -56.693 Base-Backbone interact. energy: -0.896 local terms energy: -91.578620 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -13.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -240.756135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.756135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.756135 (E_RNA) where: Base-Base interactions energy: -157.416 where: short stacking energy: -68.006 Base-Backbone interact. energy: -0.157 local terms energy: -83.182874 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -12.461 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: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -154.909759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.909759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.909759 (E_RNA) where: Base-Base interactions energy: -79.304 where: short stacking energy: -53.102 Base-Backbone interact. energy: -0.486 local terms energy: -75.118871 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -4.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -142.777314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.777314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.777314 (E_RNA) where: Base-Base interactions energy: -63.783 where: short stacking energy: -43.944 Base-Backbone interact. energy: -0.339 local terms energy: -78.654692 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -2.940 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: 15 Temperature: 1.250000 Total energy: -120.627101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.627101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.627101 (E_RNA) where: Base-Base interactions energy: -39.691 where: short stacking energy: -38.205 Base-Backbone interact. energy: 1.879 local terms energy: -82.814485 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -113.026162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.026162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.026162 (E_RNA) where: Base-Base interactions energy: -41.832 where: short stacking energy: -41.724 Base-Backbone interact. energy: -0.119 local terms energy: -71.075451 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -3.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -102.984014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.984014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.984014 (E_RNA) where: Base-Base interactions energy: -43.926 where: short stacking energy: -31.773 Base-Backbone interact. energy: 0.458 local terms energy: -59.515488 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: 4.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -254.533318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.533318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.533318 (E_RNA) where: Base-Base interactions energy: -159.455 where: short stacking energy: -70.056 Base-Backbone interact. energy: 1.391 local terms energy: -96.469030 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -20.590 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: 16 Temperature: 1.100000 Total energy: -262.018781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.018781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.018781 (E_RNA) where: Base-Base interactions energy: -171.598 where: short stacking energy: -73.801 Base-Backbone interact. energy: -0.642 local terms energy: -89.778606 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -145.005567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.005567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.005567 (E_RNA) where: Base-Base interactions energy: -59.937 where: short stacking energy: -54.239 Base-Backbone interact. energy: -0.241 local terms energy: -84.827650 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -8.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -165.368177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.368177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.368177 (E_RNA) where: Base-Base interactions energy: -72.560 where: short stacking energy: -55.647 Base-Backbone interact. energy: -0.576 local terms energy: -92.232115 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -15.069 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: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -125.146852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.146852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.146852 (E_RNA) where: Base-Base interactions energy: -47.059 where: short stacking energy: -46.816 Base-Backbone interact. energy: 1.814 local terms energy: -79.901533 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -12.719 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: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -113.887338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.887338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.887338 (E_RNA) where: Base-Base interactions energy: -39.608 where: short stacking energy: -31.214 Base-Backbone interact. energy: -0.475 local terms energy: -73.804663 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -12.266 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: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -108.789415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.789415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.789415 (E_RNA) where: Base-Base interactions energy: -30.816 where: short stacking energy: -28.413 Base-Backbone interact. energy: -0.204 local terms energy: -77.770061 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -3.065 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: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -391.833987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.833987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.833987 (E_RNA) where: Base-Base interactions energy: -263.910 where: short stacking energy: -119.296 Base-Backbone interact. energy: -0.646 local terms energy: -127.277638 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -347.011952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.011952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.011952 (E_RNA) where: Base-Base interactions energy: -229.195 where: short stacking energy: -103.167 Base-Backbone interact. energy: -0.389 local terms energy: -117.428410 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -318.428060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.428060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.428060 (E_RNA) where: Base-Base interactions energy: -210.503 where: short stacking energy: -97.224 Base-Backbone interact. energy: -0.174 local terms energy: -107.750755 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -249.120538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.120538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.120538 (E_RNA) where: Base-Base interactions energy: -163.563 where: short stacking energy: -79.858 Base-Backbone interact. energy: -0.132 local terms energy: -85.425937 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -18.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -255.489766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.489766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.489766 (E_RNA) where: Base-Base interactions energy: -159.755 where: short stacking energy: -61.090 Base-Backbone interact. energy: -0.298 local terms energy: -95.436788 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -13.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -137.252771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.252771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.252771 (E_RNA) where: Base-Base interactions energy: -50.494 where: short stacking energy: -50.173 Base-Backbone interact. energy: -0.187 local terms energy: -86.571466 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -7.982 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: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -132.035032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.035032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.035032 (E_RNA) where: Base-Base interactions energy: -52.635 where: short stacking energy: -49.417 Base-Backbone interact. energy: -0.485 local terms energy: -78.915136 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -10.954 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -12.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -139.348707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.348707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.348707 (E_RNA) where: Base-Base interactions energy: -64.990 where: short stacking energy: -42.984 Base-Backbone interact. energy: -0.544 local terms energy: -73.814781 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -5.704 tors. eta vs tors. theta energy: -6.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -127.852507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.852507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.852507 (E_RNA) where: Base-Base interactions energy: -45.930 where: short stacking energy: -46.052 Base-Backbone interact. energy: -0.459 local terms energy: -81.463551 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: 0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -111.972776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.972776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.972776 (E_RNA) where: Base-Base interactions energy: -44.449 where: short stacking energy: -25.551 Base-Backbone interact. energy: -0.104 local terms energy: -67.420503 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -11.888 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -401.598756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.598756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.598756 (E_RNA) where: Base-Base interactions energy: -271.935 where: short stacking energy: -124.738 Base-Backbone interact. energy: -0.001 local terms energy: -129.663250 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -359.390469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.390469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.390469 (E_RNA) where: Base-Base interactions energy: -250.173 where: short stacking energy: -107.991 Base-Backbone interact. energy: -0.280 local terms energy: -108.937649 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -332.551153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.551153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.551153 (E_RNA) where: Base-Base interactions energy: -227.969 where: short stacking energy: -98.660 Base-Backbone interact. energy: -0.025 local terms energy: -104.557206 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -31.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -238.839898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.839898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.839898 (E_RNA) where: Base-Base interactions energy: -148.852 where: short stacking energy: -65.378 Base-Backbone interact. energy: -0.475 local terms energy: -89.513617 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -14.732 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: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -263.074166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.074166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.074166 (E_RNA) where: Base-Base interactions energy: -180.460 where: short stacking energy: -65.965 Base-Backbone interact. energy: -0.127 local terms energy: -82.487392 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -4.988 tors. eta vs tors. theta energy: -14.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -139.123898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.123898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.123898 (E_RNA) where: Base-Base interactions energy: -69.067 where: short stacking energy: -44.879 Base-Backbone interact. energy: -0.834 local terms energy: -69.223618 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -12.572 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -7.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -132.926252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.926252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.926252 (E_RNA) where: Base-Base interactions energy: -64.266 where: short stacking energy: -37.485 Base-Backbone interact. energy: -0.721 local terms energy: -67.939268 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -12.935 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: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -124.038913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.038913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.038913 (E_RNA) where: Base-Base interactions energy: -51.471 where: short stacking energy: -43.851 Base-Backbone interact. energy: -0.180 local terms energy: -72.387322 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -11.582 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -8.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -111.903017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.903017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.903017 (E_RNA) where: Base-Base interactions energy: -47.224 where: short stacking energy: -33.049 Base-Backbone interact. energy: 0.318 local terms energy: -64.997279 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: 1.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -97.989581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.989581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.989581 (E_RNA) where: Base-Base interactions energy: -20.090 where: short stacking energy: -18.612 Base-Backbone interact. energy: -0.269 local terms energy: -77.631430 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: 3.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -382.693851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.693851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.693851 (E_RNA) where: Base-Base interactions energy: -253.109 where: short stacking energy: -114.851 Base-Backbone interact. energy: -0.013 local terms energy: -129.571358 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -333.410889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.410889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.410889 (E_RNA) where: Base-Base interactions energy: -223.518 where: short stacking energy: -94.681 Base-Backbone interact. energy: -0.179 local terms energy: -109.713813 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -23.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -278.683203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.683203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.683203 (E_RNA) where: Base-Base interactions energy: -189.648 where: short stacking energy: -77.287 Base-Backbone interact. energy: -0.786 local terms energy: -88.248665 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -14.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -270.718127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.718127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.718127 (E_RNA) where: Base-Base interactions energy: -171.778 where: short stacking energy: -86.489 Base-Backbone interact. energy: -0.319 local terms energy: -98.621084 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -14.466 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: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -133.377139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.377139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.377139 (E_RNA) where: Base-Base interactions energy: -56.710 where: short stacking energy: -35.691 Base-Backbone interact. energy: -0.968 local terms energy: -75.699434 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -8.051 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: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -178.196785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.196785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.196785 (E_RNA) where: Base-Base interactions energy: -104.884 where: short stacking energy: -42.753 Base-Backbone interact. energy: -0.725 local terms energy: -72.587532 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -0.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -106.674532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.674532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.674532 (E_RNA) where: Base-Base interactions energy: -38.436 where: short stacking energy: -32.173 Base-Backbone interact. energy: 0.669 local terms energy: -68.908203 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -3.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -122.829277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.829277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.829277 (E_RNA) where: Base-Base interactions energy: -55.199 where: short stacking energy: -33.387 Base-Backbone interact. energy: 0.249 local terms energy: -67.879744 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -0.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -109.078255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.078255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.078255 (E_RNA) where: Base-Base interactions energy: -36.326 where: short stacking energy: -32.061 Base-Backbone interact. energy: -0.314 local terms energy: -72.438240 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -15.776 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: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -386.468179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.468179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.468179 (E_RNA) where: Base-Base interactions energy: -262.503 where: short stacking energy: -112.755 Base-Backbone interact. energy: -0.606 local terms energy: -123.358538 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -22.640 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: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -382.041303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.041303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.041303 (E_RNA) where: Base-Base interactions energy: -253.889 where: short stacking energy: -111.477 Base-Backbone interact. energy: -1.192 local terms energy: -126.960305 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -33.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -327.424401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.424401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.424401 (E_RNA) where: Base-Base interactions energy: -217.585 where: short stacking energy: -100.976 Base-Backbone interact. energy: 0.715 local terms energy: -110.554309 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -287.105623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.105623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.105623 (E_RNA) where: Base-Base interactions energy: -192.750 where: short stacking energy: -84.006 Base-Backbone interact. energy: 0.309 local terms energy: -94.664359 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -17.870 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: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -257.152702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.152702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.152702 (E_RNA) where: Base-Base interactions energy: -166.332 where: short stacking energy: -77.831 Base-Backbone interact. energy: -0.321 local terms energy: -90.500411 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -143.527314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.527314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.527314 (E_RNA) where: Base-Base interactions energy: -69.900 where: short stacking energy: -59.561 Base-Backbone interact. energy: -0.059 local terms energy: -73.567813 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -11.334 flat angles P-C4'-P energy: -18.083 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: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -131.765258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.765258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.765258 (E_RNA) where: Base-Base interactions energy: -55.064 where: short stacking energy: -50.525 Base-Backbone interact. energy: 2.257 local terms energy: -78.958460 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -11.867 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: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -119.637634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.637634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.637634 (E_RNA) where: Base-Base interactions energy: -43.441 where: short stacking energy: -41.198 Base-Backbone interact. energy: -0.463 local terms energy: -75.733263 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -7.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -105.226344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.226344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.226344 (E_RNA) where: Base-Base interactions energy: -36.334 where: short stacking energy: -32.648 Base-Backbone interact. energy: -0.167 local terms energy: -68.725258 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -120.722344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.722344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.722344 (E_RNA) where: Base-Base interactions energy: -47.670 where: short stacking energy: -32.991 Base-Backbone interact. energy: 0.968 local terms energy: -74.020802 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -3.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -393.029147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.029147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.029147 (E_RNA) where: Base-Base interactions energy: -264.720 where: short stacking energy: -120.473 Base-Backbone interact. energy: -0.767 local terms energy: -127.542188 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -388.959647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.959647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.959647 (E_RNA) where: Base-Base interactions energy: -261.709 where: short stacking energy: -113.463 Base-Backbone interact. energy: -0.226 local terms energy: -127.025226 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -332.404580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.404580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.404580 (E_RNA) where: Base-Base interactions energy: -226.791 where: short stacking energy: -85.207 Base-Backbone interact. energy: -0.874 local terms energy: -104.739198 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -20.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -266.314963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.314963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.314963 (E_RNA) where: Base-Base interactions energy: -176.686 where: short stacking energy: -75.413 Base-Backbone interact. energy: -0.361 local terms energy: -89.267403 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -14.641 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: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -251.385687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.385687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.385687 (E_RNA) where: Base-Base interactions energy: -158.547 where: short stacking energy: -68.496 Base-Backbone interact. energy: -1.021 local terms energy: -91.817612 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -11.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -125.579955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.579955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.579955 (E_RNA) where: Base-Base interactions energy: -46.087 where: short stacking energy: -37.627 Base-Backbone interact. energy: -0.716 local terms energy: -78.776170 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -12.863 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: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -122.394687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.394687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.394687 (E_RNA) where: Base-Base interactions energy: -38.999 where: short stacking energy: -34.834 Base-Backbone interact. energy: -0.216 local terms energy: -83.179274 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -4.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -121.708578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.708578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.708578 (E_RNA) where: Base-Base interactions energy: -46.262 where: short stacking energy: -37.828 Base-Backbone interact. energy: -1.158 local terms energy: -74.288947 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -9.315 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -4.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -118.706401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.706401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.706401 (E_RNA) where: Base-Base interactions energy: -52.752 where: short stacking energy: -34.985 Base-Backbone interact. energy: 0.100 local terms energy: -66.053785 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -1.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -122.052148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.052148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.052148 (E_RNA) where: Base-Base interactions energy: -48.126 where: short stacking energy: -47.482 Base-Backbone interact. energy: -0.110 local terms energy: -73.816356 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: -3.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -390.240548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.240548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.240548 (E_RNA) where: Base-Base interactions energy: -274.528 where: short stacking energy: -127.289 Base-Backbone interact. energy: -0.025 local terms energy: -115.688222 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -386.587200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.587200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.587200 (E_RNA) where: Base-Base interactions energy: -257.875 where: short stacking energy: -118.716 Base-Backbone interact. energy: -0.002 local terms energy: -128.710206 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -17.236 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: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -343.365855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.365855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.365855 (E_RNA) where: Base-Base interactions energy: -236.256 where: short stacking energy: -92.680 Base-Backbone interact. energy: -0.725 local terms energy: -106.385332 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -10.567 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: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -242.754394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.754394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.754394 (E_RNA) where: Base-Base interactions energy: -163.721 where: short stacking energy: -74.773 Base-Backbone interact. energy: -0.487 local terms energy: -78.546563 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -7.237 tors. eta vs tors. theta energy: -10.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -237.386775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.386775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.386775 (E_RNA) where: Base-Base interactions energy: -148.425 where: short stacking energy: -79.901 Base-Backbone interact. energy: -0.118 local terms energy: -88.844533 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -15.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -183.961191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.961191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.961191 (E_RNA) where: Base-Base interactions energy: -87.536 where: short stacking energy: -62.968 Base-Backbone interact. energy: -0.044 local terms energy: -96.381854 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -124.745155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.745155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.745155 (E_RNA) where: Base-Base interactions energy: -59.263 where: short stacking energy: -37.083 Base-Backbone interact. energy: -0.832 local terms energy: -64.650695 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -0.348 tors. eta vs tors. theta energy: -5.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -160.224510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.224510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.224510 (E_RNA) where: Base-Base interactions energy: -74.318 where: short stacking energy: -42.870 Base-Backbone interact. energy: -0.198 local terms energy: -85.708579 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -10.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -123.878100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.878100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.878100 (E_RNA) where: Base-Base interactions energy: -47.455 where: short stacking energy: -37.390 Base-Backbone interact. energy: 0.804 local terms energy: -77.227056 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -3.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -107.863068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.863068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.863068 (E_RNA) where: Base-Base interactions energy: -38.633 where: short stacking energy: -36.463 Base-Backbone interact. energy: -0.174 local terms energy: -69.055572 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: 5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -393.207584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.207584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.207584 (E_RNA) where: Base-Base interactions energy: -268.414 where: short stacking energy: -123.679 Base-Backbone interact. energy: -0.593 local terms energy: -124.200533 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -355.736597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.736597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.736597 (E_RNA) where: Base-Base interactions energy: -244.532 where: short stacking energy: -99.812 Base-Backbone interact. energy: -0.198 local terms energy: -111.006487 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -383.622519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.622519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.622519 (E_RNA) where: Base-Base interactions energy: -262.130 where: short stacking energy: -107.943 Base-Backbone interact. energy: -0.582 local terms energy: -120.910455 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -253.032591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.032591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.032591 (E_RNA) where: Base-Base interactions energy: -160.972 where: short stacking energy: -68.687 Base-Backbone interact. energy: -1.156 local terms energy: -90.903722 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -13.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -256.094137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.094137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.094137 (E_RNA) where: Base-Base interactions energy: -166.619 where: short stacking energy: -74.661 Base-Backbone interact. energy: -1.185 local terms energy: -88.290475 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -10.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -193.427684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.427684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.427684 (E_RNA) where: Base-Base interactions energy: -117.656 where: short stacking energy: -55.703 Base-Backbone interact. energy: -0.373 local terms energy: -75.398644 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: -16.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -129.632022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.632022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.632022 (E_RNA) where: Base-Base interactions energy: -50.638 where: short stacking energy: -48.821 Base-Backbone interact. energy: -0.455 local terms energy: -78.538409 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -4.007 tors. eta vs tors. theta energy: -11.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -113.246760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.246760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.246760 (E_RNA) where: Base-Base interactions energy: -49.820 where: short stacking energy: -44.593 Base-Backbone interact. energy: 2.445 local terms energy: -65.872063 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -11.300 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: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -153.131498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.131498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.131498 (E_RNA) where: Base-Base interactions energy: -73.437 where: short stacking energy: -40.937 Base-Backbone interact. energy: -0.368 local terms energy: -79.325808 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -9.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -99.955654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.955654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.955654 (E_RNA) where: Base-Base interactions energy: -37.473 where: short stacking energy: -36.771 Base-Backbone interact. energy: -0.171 local terms energy: -62.312163 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -11.719 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -2.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -397.316694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.316694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.316694 (E_RNA) where: Base-Base interactions energy: -275.987 where: short stacking energy: -125.009 Base-Backbone interact. energy: -0.155 local terms energy: -121.174200 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -354.973553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.973553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.973553 (E_RNA) where: Base-Base interactions energy: -239.184 where: short stacking energy: -103.948 Base-Backbone interact. energy: -0.003 local terms energy: -115.786027 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -16.334 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: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -388.645482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.645482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.645482 (E_RNA) where: Base-Base interactions energy: -269.110 where: short stacking energy: -116.997 Base-Backbone interact. energy: -0.001 local terms energy: -119.533864 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -32.665 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: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -257.973597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.973597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.973597 (E_RNA) where: Base-Base interactions energy: -162.367 where: short stacking energy: -76.538 Base-Backbone interact. energy: -0.866 local terms energy: -94.740679 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -19.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -268.917098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.917098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.917098 (E_RNA) where: Base-Base interactions energy: -176.199 where: short stacking energy: -72.349 Base-Backbone interact. energy: -1.452 local terms energy: -91.266479 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -11.952 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: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -167.129020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.129020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.129020 (E_RNA) where: Base-Base interactions energy: -98.853 where: short stacking energy: -37.643 Base-Backbone interact. energy: -0.369 local terms energy: -67.907431 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -3.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -121.986792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.986792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.986792 (E_RNA) where: Base-Base interactions energy: -53.703 where: short stacking energy: -39.032 Base-Backbone interact. energy: -0.216 local terms energy: -68.067841 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: 2.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -123.217588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.217588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.217588 (E_RNA) where: Base-Base interactions energy: -38.160 where: short stacking energy: -31.965 Base-Backbone interact. energy: -0.909 local terms energy: -84.148798 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -2.453 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: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -114.710376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.710376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.710376 (E_RNA) where: Base-Base interactions energy: -42.418 where: short stacking energy: -37.100 Base-Backbone interact. energy: -0.245 local terms energy: -72.046868 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -5.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -122.103443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.103443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.103443 (E_RNA) where: Base-Base interactions energy: -59.126 where: short stacking energy: -35.753 Base-Backbone interact. energy: 3.109 local terms energy: -66.085875 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -11.681 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: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -394.200888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.200888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.200888 (E_RNA) where: Base-Base interactions energy: -261.368 where: short stacking energy: -120.048 Base-Backbone interact. energy: -0.911 local terms energy: -131.922416 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -375.500040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.500040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.500040 (E_RNA) where: Base-Base interactions energy: -252.592 where: short stacking energy: -113.306 Base-Backbone interact. energy: -0.412 local terms energy: -122.496593 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -19.504 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: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -352.946354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.946354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.946354 (E_RNA) where: Base-Base interactions energy: -243.208 where: short stacking energy: -97.712 Base-Backbone interact. energy: -0.174 local terms energy: -109.564001 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -270.296573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.296573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.296573 (E_RNA) where: Base-Base interactions energy: -178.613 where: short stacking energy: -62.273 Base-Backbone interact. energy: -1.444 local terms energy: -90.239387 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -10.589 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: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -228.332345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.332345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.332345 (E_RNA) where: Base-Base interactions energy: -138.819 where: short stacking energy: -55.342 Base-Backbone interact. energy: -0.162 local terms energy: -89.350990 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -11.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -174.312660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.312660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.312660 (E_RNA) where: Base-Base interactions energy: -86.638 where: short stacking energy: -50.230 Base-Backbone interact. energy: 0.355 local terms energy: -88.030272 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -6.626 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: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -127.573782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.573782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.573782 (E_RNA) where: Base-Base interactions energy: -49.735 where: short stacking energy: -42.057 Base-Backbone interact. energy: -0.313 local terms energy: -77.525954 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -3.905 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: 4 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -122.080745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.080745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.080745 (E_RNA) where: Base-Base interactions energy: -52.422 where: short stacking energy: -36.474 Base-Backbone interact. energy: -1.157 local terms energy: -68.501626 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -6.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -110.953890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.953890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.953890 (E_RNA) where: Base-Base interactions energy: -43.048 where: short stacking energy: -43.048 Base-Backbone interact. energy: 0.383 local terms energy: -68.288415 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -2.973 tors. eta vs tors. theta energy: -7.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -118.222190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.222190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.222190 (E_RNA) where: Base-Base interactions energy: -43.162 where: short stacking energy: -26.965 Base-Backbone interact. energy: -1.138 local terms energy: -73.922322 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: 3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -401.456163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.456163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.456163 (E_RNA) where: Base-Base interactions energy: -275.071 where: short stacking energy: -117.871 Base-Backbone interact. energy: -0.007 local terms energy: -126.378307 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -380.041913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.041913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.041913 (E_RNA) where: Base-Base interactions energy: -260.829 where: short stacking energy: -118.155 Base-Backbone interact. energy: -0.821 local terms energy: -118.391501 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -343.991015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.991015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.991015 (E_RNA) where: Base-Base interactions energy: -234.566 where: short stacking energy: -106.881 Base-Backbone interact. energy: 1.348 local terms energy: -110.772378 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -32.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -279.216148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.216148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.216148 (E_RNA) where: Base-Base interactions energy: -191.860 where: short stacking energy: -85.410 Base-Backbone interact. energy: -0.916 local terms energy: -86.439839 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -16.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -235.742592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.742592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.742592 (E_RNA) where: Base-Base interactions energy: -140.327 where: short stacking energy: -67.695 Base-Backbone interact. energy: 2.108 local terms energy: -97.523867 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -172.639225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.639225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.639225 (E_RNA) where: Base-Base interactions energy: -82.434 where: short stacking energy: -56.529 Base-Backbone interact. energy: -0.143 local terms energy: -90.062348 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -13.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -169.869043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.869043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.869043 (E_RNA) where: Base-Base interactions energy: -89.883 where: short stacking energy: -52.885 Base-Backbone interact. energy: -0.604 local terms energy: -79.382138 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -6.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -122.232454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.232454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.232454 (E_RNA) where: Base-Base interactions energy: -46.278 where: short stacking energy: -45.206 Base-Backbone interact. energy: -0.516 local terms energy: -75.438160 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -128.350442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.350442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.350442 (E_RNA) where: Base-Base interactions energy: -62.081 where: short stacking energy: -44.465 Base-Backbone interact. energy: -0.194 local terms energy: -66.074652 where: bonds (distance) C4'-P energy: -9.120 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -7.807 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: 26 Temperature: 1.350000 Total energy: -109.850955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.850955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.850955 (E_RNA) where: Base-Base interactions energy: -41.002 where: short stacking energy: -34.668 Base-Backbone interact. energy: -1.154 local terms energy: -67.695344 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: -0.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -396.441394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.441394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.441394 (E_RNA) where: Base-Base interactions energy: -262.787 where: short stacking energy: -119.527 Base-Backbone interact. energy: -1.080 local terms energy: -132.575052 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -38.934 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: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -379.854767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.854767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.854767 (E_RNA) where: Base-Base interactions energy: -253.158 where: short stacking energy: -117.797 Base-Backbone interact. energy: -0.653 local terms energy: -126.044239 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -353.954243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.954243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.954243 (E_RNA) where: Base-Base interactions energy: -238.647 where: short stacking energy: -96.676 Base-Backbone interact. energy: -0.097 local terms energy: -115.209809 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -290.670568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.670568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.670568 (E_RNA) where: Base-Base interactions energy: -192.735 where: short stacking energy: -77.579 Base-Backbone interact. energy: -0.847 local terms energy: -97.088680 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -17.845 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: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -233.655190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.655190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.655190 (E_RNA) where: Base-Base interactions energy: -144.640 where: short stacking energy: -71.318 Base-Backbone interact. energy: -0.358 local terms energy: -88.657357 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -9.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -201.092135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.092135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.092135 (E_RNA) where: Base-Base interactions energy: -123.200 where: short stacking energy: -58.255 Base-Backbone interact. energy: -0.169 local terms energy: -77.723333 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -10.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -138.838809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.838809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.838809 (E_RNA) where: Base-Base interactions energy: -57.655 where: short stacking energy: -51.037 Base-Backbone interact. energy: -0.211 local terms energy: -80.972413 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -9.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -115.894399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.894399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.894399 (E_RNA) where: Base-Base interactions energy: -35.390 where: short stacking energy: -35.390 Base-Backbone interact. energy: -0.308 local terms energy: -80.196569 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -1.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -127.666195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.666195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.666195 (E_RNA) where: Base-Base interactions energy: -55.693 where: short stacking energy: -38.597 Base-Backbone interact. energy: -1.540 local terms energy: -70.433671 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -1.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -124.829243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.829243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.829243 (E_RNA) where: Base-Base interactions energy: -58.064 where: short stacking energy: -41.356 Base-Backbone interact. energy: -0.406 local terms energy: -66.359495 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -2.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -395.638020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.638020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.638020 (E_RNA) where: Base-Base interactions energy: -276.944 where: short stacking energy: -128.946 Base-Backbone interact. energy: -0.005 local terms energy: -118.688607 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -386.101790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.101790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.101790 (E_RNA) where: Base-Base interactions energy: -268.066 where: short stacking energy: -119.236 Base-Backbone interact. energy: -0.101 local terms energy: -117.935231 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -350.368655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.368655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.368655 (E_RNA) where: Base-Base interactions energy: -236.338 where: short stacking energy: -99.584 Base-Backbone interact. energy: 0.546 local terms energy: -114.576657 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -249.932890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.932890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.932890 (E_RNA) where: Base-Base interactions energy: -166.266 where: short stacking energy: -80.704 Base-Backbone interact. energy: -0.808 local terms energy: -82.859704 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -12.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -238.567633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.567633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.567633 (E_RNA) where: Base-Base interactions energy: -156.370 where: short stacking energy: -70.702 Base-Backbone interact. energy: -0.813 local terms energy: -81.385048 where: bonds (distance) C4'-P energy: -11.171 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -15.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -204.025627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.025627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.025627 (E_RNA) where: Base-Base interactions energy: -110.424 where: short stacking energy: -68.608 Base-Backbone interact. energy: 0.669 local terms energy: -94.270721 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -9.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -131.156086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.156086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.156086 (E_RNA) where: Base-Base interactions energy: -63.126 where: short stacking energy: -34.705 Base-Backbone interact. energy: -1.250 local terms energy: -66.779468 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: 5.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -108.425517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.425517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.425517 (E_RNA) where: Base-Base interactions energy: -39.127 where: short stacking energy: -38.369 Base-Backbone interact. energy: 0.966 local terms energy: -70.265036 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -5.756 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: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -143.139082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.139082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.139082 (E_RNA) where: Base-Base interactions energy: -58.580 where: short stacking energy: -32.388 Base-Backbone interact. energy: -0.582 local terms energy: -83.977301 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -4.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -105.747469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.747469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.747469 (E_RNA) where: Base-Base interactions energy: -44.357 where: short stacking energy: -40.912 Base-Backbone interact. energy: 0.803 local terms energy: -62.194143 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -2.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -395.501682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.501682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.501682 (E_RNA) where: Base-Base interactions energy: -258.274 where: short stacking energy: -117.991 Base-Backbone interact. energy: -0.501 local terms energy: -136.727080 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -39.287 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: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -387.562914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.562914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.562914 (E_RNA) where: Base-Base interactions energy: -267.475 where: short stacking energy: -123.355 Base-Backbone interact. energy: -0.071 local terms energy: -120.016826 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -354.684118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.684118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.684118 (E_RNA) where: Base-Base interactions energy: -235.697 where: short stacking energy: -99.656 Base-Backbone interact. energy: -0.692 local terms energy: -118.295512 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -265.419240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.419240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.419240 (E_RNA) where: Base-Base interactions energy: -172.764 where: short stacking energy: -76.418 Base-Backbone interact. energy: -0.854 local terms energy: -91.801584 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -13.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -262.490506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.490506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.490506 (E_RNA) where: Base-Base interactions energy: -172.936 where: short stacking energy: -82.083 Base-Backbone interact. energy: -0.059 local terms energy: -89.495637 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -14.669 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: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -203.696009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.696009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.696009 (E_RNA) where: Base-Base interactions energy: -102.607 where: short stacking energy: -62.408 Base-Backbone interact. energy: -0.515 local terms energy: -100.574013 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -12.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -130.628508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.628508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.628508 (E_RNA) where: Base-Base interactions energy: -53.813 where: short stacking energy: -53.813 Base-Backbone interact. energy: -0.246 local terms energy: -76.568953 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -1.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -120.030130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.030130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.030130 (E_RNA) where: Base-Base interactions energy: -46.282 where: short stacking energy: -41.030 Base-Backbone interact. energy: -0.763 local terms energy: -72.985536 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -5.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -111.740156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.740156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.740156 (E_RNA) where: Base-Base interactions energy: -46.937 where: short stacking energy: -33.224 Base-Backbone interact. energy: 0.251 local terms energy: -65.054343 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: 1.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -116.513648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.513648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.513648 (E_RNA) where: Base-Base interactions energy: -48.071 where: short stacking energy: -31.093 Base-Backbone interact. energy: -0.118 local terms energy: -68.324161 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -3.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -396.942157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.942157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.942157 (E_RNA) where: Base-Base interactions energy: -263.939 where: short stacking energy: -121.318 Base-Backbone interact. energy: -0.542 local terms energy: -132.461616 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -38.947 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: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -376.779914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.779914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.779914 (E_RNA) where: Base-Base interactions energy: -254.558 where: short stacking energy: -103.477 Base-Backbone interact. energy: -0.498 local terms energy: -121.723640 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -30.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -345.855357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.855357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.855357 (E_RNA) where: Base-Base interactions energy: -226.617 where: short stacking energy: -96.491 Base-Backbone interact. energy: 0.353 local terms energy: -119.590514 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -31.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -268.303857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.303857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.303857 (E_RNA) where: Base-Base interactions energy: -181.538 where: short stacking energy: -70.015 Base-Backbone interact. energy: -0.225 local terms energy: -86.540974 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -14.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -258.856463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.856463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.856463 (E_RNA) where: Base-Base interactions energy: -171.653 where: short stacking energy: -72.690 Base-Backbone interact. energy: -0.942 local terms energy: -86.261208 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -10.566 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: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -186.757916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.757916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.757916 (E_RNA) where: Base-Base interactions energy: -102.080 where: short stacking energy: -61.150 Base-Backbone interact. energy: -0.144 local terms energy: -84.534034 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -11.361 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: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -149.271492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.271492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.271492 (E_RNA) where: Base-Base interactions energy: -63.582 where: short stacking energy: -38.591 Base-Backbone interact. energy: -0.166 local terms energy: -85.523864 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -12.573 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -8.804 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: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -129.445669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.445669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.445669 (E_RNA) where: Base-Base interactions energy: -47.291 where: short stacking energy: -30.636 Base-Backbone interact. energy: -1.307 local terms energy: -80.848116 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -15.302 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: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -113.209889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.209889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.209889 (E_RNA) where: Base-Base interactions energy: -46.496 where: short stacking energy: -30.628 Base-Backbone interact. energy: 1.446 local terms energy: -68.159499 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -0.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -136.364221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.364221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.364221 (E_RNA) where: Base-Base interactions energy: -87.546 where: short stacking energy: -36.063 Base-Backbone interact. energy: -0.785 local terms energy: -48.033026 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -8.973 flat angles P-C4'-P energy: 4.680 tors. eta vs tors. theta energy: -6.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -404.822432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.822432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.822432 (E_RNA) where: Base-Base interactions energy: -267.929 where: short stacking energy: -114.445 Base-Backbone interact. energy: -1.406 local terms energy: -135.487276 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -357.967419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.967419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.967419 (E_RNA) where: Base-Base interactions energy: -233.763 where: short stacking energy: -99.256 Base-Backbone interact. energy: -0.858 local terms energy: -123.346477 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -370.886317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.886317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.886317 (E_RNA) where: Base-Base interactions energy: -247.850 where: short stacking energy: -107.326 Base-Backbone interact. energy: -0.084 local terms energy: -122.952191 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -31.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -279.492579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.492579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.492579 (E_RNA) where: Base-Base interactions energy: -187.334 where: short stacking energy: -76.017 Base-Backbone interact. energy: -0.442 local terms energy: -91.716175 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -257.482748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.482748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.482748 (E_RNA) where: Base-Base interactions energy: -170.953 where: short stacking energy: -78.664 Base-Backbone interact. energy: 0.623 local terms energy: -87.152438 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -18.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -175.700486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.700486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.700486 (E_RNA) where: Base-Base interactions energy: -98.040 where: short stacking energy: -44.841 Base-Backbone interact. energy: 2.648 local terms energy: -80.308239 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -9.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -181.040607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.040607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.040607 (E_RNA) where: Base-Base interactions energy: -96.727 where: short stacking energy: -49.269 Base-Backbone interact. energy: -0.166 local terms energy: -84.147643 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -116.249326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.249326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.249326 (E_RNA) where: Base-Base interactions energy: -47.050 where: short stacking energy: -38.473 Base-Backbone interact. energy: -0.460 local terms energy: -68.739773 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -18.103 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: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -113.934549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.934549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.934549 (E_RNA) where: Base-Base interactions energy: -38.075 where: short stacking energy: -37.196 Base-Backbone interact. energy: 0.212 local terms energy: -76.071696 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: 0.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -107.576181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.576181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.576181 (E_RNA) where: Base-Base interactions energy: -28.088 where: short stacking energy: -23.099 Base-Backbone interact. energy: -0.205 local terms energy: -79.283126 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -13.942 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: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -391.682478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.682478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.682478 (E_RNA) where: Base-Base interactions energy: -261.242 where: short stacking energy: -115.466 Base-Backbone interact. energy: -1.551 local terms energy: -128.889967 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -348.769517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.769517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.769517 (E_RNA) where: Base-Base interactions energy: -224.501 where: short stacking energy: -108.873 Base-Backbone interact. energy: -0.061 local terms energy: -124.207535 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -374.589532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.589532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.589532 (E_RNA) where: Base-Base interactions energy: -248.211 where: short stacking energy: -104.352 Base-Backbone interact. energy: -0.361 local terms energy: -126.017574 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -32.126 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: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -279.523105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.523105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.523105 (E_RNA) where: Base-Base interactions energy: -171.944 where: short stacking energy: -72.790 Base-Backbone interact. energy: -0.544 local terms energy: -107.034918 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -20.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -243.816370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.816370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.816370 (E_RNA) where: Base-Base interactions energy: -158.543 where: short stacking energy: -65.616 Base-Backbone interact. energy: -0.675 local terms energy: -84.597750 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -8.986 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: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -178.401765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.401765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.401765 (E_RNA) where: Base-Base interactions energy: -100.031 where: short stacking energy: -59.848 Base-Backbone interact. energy: -0.622 local terms energy: -77.748897 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -9.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -162.192955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.192955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.192955 (E_RNA) where: Base-Base interactions energy: -78.917 where: short stacking energy: -43.505 Base-Backbone interact. energy: -0.108 local terms energy: -83.167182 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -10.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -181.046444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.046444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.046444 (E_RNA) where: Base-Base interactions energy: -95.313 where: short stacking energy: -51.359 Base-Backbone interact. energy: -0.487 local terms energy: -85.245989 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -10.480 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: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -106.267964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.267964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.267964 (E_RNA) where: Base-Base interactions energy: -43.441 where: short stacking energy: -37.989 Base-Backbone interact. energy: -0.394 local terms energy: -62.433876 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: 5.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -107.304492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.304492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.304492 (E_RNA) where: Base-Base interactions energy: -33.440 where: short stacking energy: -24.373 Base-Backbone interact. energy: 1.439 local terms energy: -75.303309 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: 3.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -390.306675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.306675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.306675 (E_RNA) where: Base-Base interactions energy: -267.794 where: short stacking energy: -115.660 Base-Backbone interact. energy: -0.267 local terms energy: -122.245134 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -379.264070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.264070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.264070 (E_RNA) where: Base-Base interactions energy: -257.179 where: short stacking energy: -105.837 Base-Backbone interact. energy: -0.502 local terms energy: -121.583226 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -28.891 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: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -342.550595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.550595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.550595 (E_RNA) where: Base-Base interactions energy: -237.323 where: short stacking energy: -104.141 Base-Backbone interact. energy: -0.110 local terms energy: -105.117530 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -28.980 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: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -263.136077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.136077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.136077 (E_RNA) where: Base-Base interactions energy: -171.873 where: short stacking energy: -74.641 Base-Backbone interact. energy: 0.317 local terms energy: -91.579823 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -14.103 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: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -267.894610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.894610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.894610 (E_RNA) where: Base-Base interactions energy: -171.751 where: short stacking energy: -71.662 Base-Backbone interact. energy: -0.365 local terms energy: -95.778865 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -144.218711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.218711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.218711 (E_RNA) where: Base-Base interactions energy: -69.484 where: short stacking energy: -54.271 Base-Backbone interact. energy: -0.032 local terms energy: -74.703164 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -142.545614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.545614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.545614 (E_RNA) where: Base-Base interactions energy: -71.594 where: short stacking energy: -37.308 Base-Backbone interact. energy: -0.372 local terms energy: -70.578982 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -11.434 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -189.310649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.310649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.310649 (E_RNA) where: Base-Base interactions energy: -112.096 where: short stacking energy: -50.187 Base-Backbone interact. energy: -1.267 local terms energy: -75.947494 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -6.837 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -8.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -123.811668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.811668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.811668 (E_RNA) where: Base-Base interactions energy: -47.108 where: short stacking energy: -39.636 Base-Backbone interact. energy: 1.507 local terms energy: -78.210682 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: 0.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -104.588872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.588872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.588872 (E_RNA) where: Base-Base interactions energy: -38.675 where: short stacking energy: -32.348 Base-Backbone interact. energy: -1.019 local terms energy: -64.894250 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -3.308 tors. eta vs tors. theta energy: 0.511 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: 34 Temperature: 0.900000 Total energy: -392.467579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.467579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.467579 (E_RNA) where: Base-Base interactions energy: -259.230 where: short stacking energy: -118.673 Base-Backbone interact. energy: -0.730 local terms energy: -132.507501 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -373.075162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.075162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.075162 (E_RNA) where: Base-Base interactions energy: -248.940 where: short stacking energy: -110.624 Base-Backbone interact. energy: -0.217 local terms energy: -123.917719 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -329.943439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.943439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.943439 (E_RNA) where: Base-Base interactions energy: -217.921 where: short stacking energy: -96.744 Base-Backbone interact. energy: -0.106 local terms energy: -111.916171 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -23.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -273.029337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.029337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.029337 (E_RNA) where: Base-Base interactions energy: -183.690 where: short stacking energy: -69.908 Base-Backbone interact. energy: -0.210 local terms energy: -89.129522 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -15.136 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: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -277.353734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.353734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.353734 (E_RNA) where: Base-Base interactions energy: -181.313 where: short stacking energy: -79.226 Base-Backbone interact. energy: 0.837 local terms energy: -96.877285 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -18.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -146.121215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.121215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.121215 (E_RNA) where: Base-Base interactions energy: -62.440 where: short stacking energy: -51.029 Base-Backbone interact. energy: -0.165 local terms energy: -83.516565 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -9.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -195.714944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.714944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.714944 (E_RNA) where: Base-Base interactions energy: -104.325 where: short stacking energy: -67.714 Base-Backbone interact. energy: 1.316 local terms energy: -92.705723 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -16.920 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: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -139.218422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.218422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.218422 (E_RNA) where: Base-Base interactions energy: -59.304 where: short stacking energy: -46.029 Base-Backbone interact. energy: -0.463 local terms energy: -79.450950 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -4.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -116.193894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.193894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.193894 (E_RNA) where: Base-Base interactions energy: -39.799 where: short stacking energy: -37.878 Base-Backbone interact. energy: 1.123 local terms energy: -77.517994 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -3.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -118.313098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.313098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.313098 (E_RNA) where: Base-Base interactions energy: -48.158 where: short stacking energy: -31.148 Base-Backbone interact. energy: -0.195 local terms energy: -69.960522 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -13.517 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: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -393.938755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.938755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.938755 (E_RNA) where: Base-Base interactions energy: -265.895 where: short stacking energy: -123.106 Base-Backbone interact. energy: -0.605 local terms energy: -127.439281 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -377.759653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.759653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.759653 (E_RNA) where: Base-Base interactions energy: -254.120 where: short stacking energy: -117.911 Base-Backbone interact. energy: -0.120 local terms energy: -123.519716 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -336.854303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.854303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.854303 (E_RNA) where: Base-Base interactions energy: -221.887 where: short stacking energy: -94.712 Base-Backbone interact. energy: -0.507 local terms energy: -114.459673 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -276.253316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.253316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.253316 (E_RNA) where: Base-Base interactions energy: -175.667 where: short stacking energy: -80.371 Base-Backbone interact. energy: -0.724 local terms energy: -99.862119 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -13.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -240.486637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.486637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.486637 (E_RNA) where: Base-Base interactions energy: -151.839 where: short stacking energy: -66.459 Base-Backbone interact. energy: -0.502 local terms energy: -88.146267 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -232.371171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.371171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.371171 (E_RNA) where: Base-Base interactions energy: -138.662 where: short stacking energy: -80.245 Base-Backbone interact. energy: -0.024 local terms energy: -93.685360 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -16.825 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: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -126.654629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.654629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.654629 (E_RNA) where: Base-Base interactions energy: -48.970 where: short stacking energy: -44.811 Base-Backbone interact. energy: -0.440 local terms energy: -77.244270 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -10.301 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -12.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -133.803506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.803506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.803506 (E_RNA) where: Base-Base interactions energy: -49.745 where: short stacking energy: -32.340 Base-Backbone interact. energy: -0.069 local terms energy: -83.989055 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -11.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -126.230969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.230969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.230969 (E_RNA) where: Base-Base interactions energy: -55.747 where: short stacking energy: -36.418 Base-Backbone interact. energy: -0.311 local terms energy: -70.173174 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: 0.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -116.984331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.984331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.984331 (E_RNA) where: Base-Base interactions energy: -41.446 where: short stacking energy: -37.383 Base-Backbone interact. energy: -0.256 local terms energy: -75.282632 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -3.230 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: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -397.944489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.944489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.944489 (E_RNA) where: Base-Base interactions energy: -267.448 where: short stacking energy: -124.360 Base-Backbone interact. energy: -0.642 local terms energy: -129.855204 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -380.293753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.293753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.293753 (E_RNA) where: Base-Base interactions energy: -261.455 where: short stacking energy: -116.805 Base-Backbone interact. energy: -0.449 local terms energy: -118.389728 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -13.945 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: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -336.543202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.543202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.543202 (E_RNA) where: Base-Base interactions energy: -221.674 where: short stacking energy: -96.744 Base-Backbone interact. energy: -0.023 local terms energy: -114.846801 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -270.013876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.013876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.013876 (E_RNA) where: Base-Base interactions energy: -177.982 where: short stacking energy: -81.222 Base-Backbone interact. energy: -0.348 local terms energy: -91.684045 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -17.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -243.327684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.327684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.327684 (E_RNA) where: Base-Base interactions energy: -159.765 where: short stacking energy: -51.272 Base-Backbone interact. energy: -0.598 local terms energy: -82.964928 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -10.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -216.177490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.177490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.177490 (E_RNA) where: Base-Base interactions energy: -128.421 where: short stacking energy: -53.398 Base-Backbone interact. energy: -0.081 local terms energy: -87.675000 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -11.734 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: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -130.537659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.537659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.537659 (E_RNA) where: Base-Base interactions energy: -61.079 where: short stacking energy: -49.573 Base-Backbone interact. energy: -0.598 local terms energy: -68.861180 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -2.724 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: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -138.650326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.650326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.650326 (E_RNA) where: Base-Base interactions energy: -57.729 where: short stacking energy: -36.406 Base-Backbone interact. energy: 0.221 local terms energy: -81.142907 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -2.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -210.249616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.249616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.249616 (E_RNA) where: Base-Base interactions energy: -119.386 where: short stacking energy: -54.621 Base-Backbone interact. energy: -0.571 local terms energy: -90.293047 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -14.430 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: 36 Temperature: 1.350000 Total energy: -116.498879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.498879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.498879 (E_RNA) where: Base-Base interactions energy: -47.835 where: short stacking energy: -36.990 Base-Backbone interact. energy: -0.358 local terms energy: -68.305868 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -2.062 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: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -396.037936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.037936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.037936 (E_RNA) where: Base-Base interactions energy: -269.606 where: short stacking energy: -128.447 Base-Backbone interact. energy: -0.458 local terms energy: -125.973748 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -18.395 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: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -397.103236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.103236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.103236 (E_RNA) where: Base-Base interactions energy: -268.053 where: short stacking energy: -127.115 Base-Backbone interact. energy: -1.843 local terms energy: -127.207556 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -38.480 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: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -338.258550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.258550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.258550 (E_RNA) where: Base-Base interactions energy: -231.347 where: short stacking energy: -93.997 Base-Backbone interact. energy: -0.001 local terms energy: -106.910285 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -28.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -266.914177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.914177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.914177 (E_RNA) where: Base-Base interactions energy: -172.530 where: short stacking energy: -81.351 Base-Backbone interact. energy: -1.389 local terms energy: -92.995035 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -20.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -220.260153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.260153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.260153 (E_RNA) where: Base-Base interactions energy: -139.171 where: short stacking energy: -54.674 Base-Backbone interact. energy: -0.015 local terms energy: -81.074456 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -12.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -229.908216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.908216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.908216 (E_RNA) where: Base-Base interactions energy: -140.620 where: short stacking energy: -59.867 Base-Backbone interact. energy: -0.602 local terms energy: -88.686113 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -8.060 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: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -175.032010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.032010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.032010 (E_RNA) where: Base-Base interactions energy: -98.913 where: short stacking energy: -53.791 Base-Backbone interact. energy: -1.936 local terms energy: -74.183745 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -7.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -253.421521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.421521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.421521 (E_RNA) where: Base-Base interactions energy: -165.540 where: short stacking energy: -80.468 Base-Backbone interact. energy: -0.074 local terms energy: -87.807314 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -162.092632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.092632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.092632 (E_RNA) where: Base-Base interactions energy: -83.851 where: short stacking energy: -49.921 Base-Backbone interact. energy: -0.508 local terms energy: -77.733495 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -8.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -112.347206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.347206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.347206 (E_RNA) where: Base-Base interactions energy: -32.153 where: short stacking energy: -31.601 Base-Backbone interact. energy: -0.304 local terms energy: -79.889753 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -2.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -393.865094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.865094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.865094 (E_RNA) where: Base-Base interactions energy: -271.083 where: short stacking energy: -117.298 Base-Backbone interact. energy: 0.548 local terms energy: -123.329938 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -32.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -377.153948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.153948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.153948 (E_RNA) where: Base-Base interactions energy: -256.183 where: short stacking energy: -117.444 Base-Backbone interact. energy: -0.211 local terms energy: -120.759880 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -346.191475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.191475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.191475 (E_RNA) where: Base-Base interactions energy: -229.512 where: short stacking energy: -109.369 Base-Backbone interact. energy: -0.160 local terms energy: -116.519676 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -18.634 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: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -267.918366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.918366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.918366 (E_RNA) where: Base-Base interactions energy: -179.422 where: short stacking energy: -71.358 Base-Backbone interact. energy: -1.175 local terms energy: -87.321336 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -17.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -261.328241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.328241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.328241 (E_RNA) where: Base-Base interactions energy: -175.501 where: short stacking energy: -79.232 Base-Backbone interact. energy: 0.384 local terms energy: -86.210354 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: -18.655 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: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -216.265575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.265575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.265575 (E_RNA) where: Base-Base interactions energy: -135.155 where: short stacking energy: -53.881 Base-Backbone interact. energy: -0.780 local terms energy: -80.330121 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -11.312 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: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -235.671658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.671658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.671658 (E_RNA) where: Base-Base interactions energy: -142.799 where: short stacking energy: -63.446 Base-Backbone interact. energy: -0.224 local terms energy: -92.648831 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -15.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -192.612069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.612069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.612069 (E_RNA) where: Base-Base interactions energy: -109.294 where: short stacking energy: -49.923 Base-Backbone interact. energy: -0.311 local terms energy: -83.007372 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -8.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -120.068297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.068297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.068297 (E_RNA) where: Base-Base interactions energy: -49.198 where: short stacking energy: -34.548 Base-Backbone interact. energy: -0.985 local terms energy: -69.884556 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -12.109 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: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -108.852350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.852350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.852350 (E_RNA) where: Base-Base interactions energy: -40.531 where: short stacking energy: -40.624 Base-Backbone interact. energy: 0.327 local terms energy: -68.648832 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: 1.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -398.136811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.136811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.136811 (E_RNA) where: Base-Base interactions energy: -269.094 where: short stacking energy: -122.733 Base-Backbone interact. energy: -0.002 local terms energy: -129.040794 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -37.784 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: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -380.724596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.724596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.724596 (E_RNA) where: Base-Base interactions energy: -252.364 where: short stacking energy: -118.133 Base-Backbone interact. energy: -0.042 local terms energy: -128.319546 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -337.179034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.179034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.179034 (E_RNA) where: Base-Base interactions energy: -221.033 where: short stacking energy: -102.042 Base-Backbone interact. energy: -1.177 local terms energy: -114.969510 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -33.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -278.713455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.713455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.713455 (E_RNA) where: Base-Base interactions energy: -179.428 where: short stacking energy: -73.149 Base-Backbone interact. energy: -0.080 local terms energy: -99.205075 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -21.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -244.005154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.005154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.005154 (E_RNA) where: Base-Base interactions energy: -155.918 where: short stacking energy: -75.017 Base-Backbone interact. energy: -0.658 local terms energy: -87.428815 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -10.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -267.163488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.163488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.163488 (E_RNA) where: Base-Base interactions energy: -166.319 where: short stacking energy: -76.543 Base-Backbone interact. energy: -0.323 local terms energy: -100.521424 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -11.666 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: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -229.808504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.808504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.808504 (E_RNA) where: Base-Base interactions energy: -136.707 where: short stacking energy: -77.119 Base-Backbone interact. energy: -0.106 local terms energy: -92.995324 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -24.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -180.008556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.008556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.008556 (E_RNA) where: Base-Base interactions energy: -101.558 where: short stacking energy: -39.032 Base-Backbone interact. energy: -0.615 local terms energy: -77.836128 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -3.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -119.480436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.480436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.480436 (E_RNA) where: Base-Base interactions energy: -45.717 where: short stacking energy: -38.051 Base-Backbone interact. energy: -0.425 local terms energy: -73.338247 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -9.968 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -6.194 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: 39 Temperature: 1.350000 Total energy: -116.371620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.371620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.371620 (E_RNA) where: Base-Base interactions energy: -34.064 where: short stacking energy: -34.064 Base-Backbone interact. energy: -0.218 local terms energy: -82.089306 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -387.347743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.347743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.347743 (E_RNA) where: Base-Base interactions energy: -256.098 where: short stacking energy: -117.372 Base-Backbone interact. energy: -0.001 local terms energy: -131.248562 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -380.401587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.401587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.401587 (E_RNA) where: Base-Base interactions energy: -261.891 where: short stacking energy: -110.172 Base-Backbone interact. energy: -0.217 local terms energy: -118.293187 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -35.736 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: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -339.237017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.237017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.237017 (E_RNA) where: Base-Base interactions energy: -242.399 where: short stacking energy: -99.506 Base-Backbone interact. energy: -0.227 local terms energy: -96.610752 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -27.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -283.266124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.266124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.266124 (E_RNA) where: Base-Base interactions energy: -180.334 where: short stacking energy: -77.067 Base-Backbone interact. energy: -0.179 local terms energy: -102.753139 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -20.797 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: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -289.865288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.865288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.865288 (E_RNA) where: Base-Base interactions energy: -180.789 where: short stacking energy: -82.635 Base-Backbone interact. energy: -1.246 local terms energy: -107.830280 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -21.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -242.946733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.946733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.946733 (E_RNA) where: Base-Base interactions energy: -140.733 where: short stacking energy: -69.386 Base-Backbone interact. energy: -0.596 local terms energy: -101.618437 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -16.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -214.888918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.888918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.888918 (E_RNA) where: Base-Base interactions energy: -132.918 where: short stacking energy: -64.157 Base-Backbone interact. energy: -1.040 local terms energy: -80.930050 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -9.726 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: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -119.120140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.120140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.120140 (E_RNA) where: Base-Base interactions energy: -36.199 where: short stacking energy: -31.850 Base-Backbone interact. energy: -0.617 local terms energy: -82.304102 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -3.339 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: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -112.312248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.312248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.312248 (E_RNA) where: Base-Base interactions energy: -45.712 where: short stacking energy: -39.646 Base-Backbone interact. energy: -0.049 local terms energy: -66.551291 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -4.916 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: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -110.022977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.022977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.022977 (E_RNA) where: Base-Base interactions energy: -40.937 where: short stacking energy: -35.252 Base-Backbone interact. energy: -0.212 local terms energy: -68.873549 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -5.342 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: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -376.703115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.703115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.703115 (E_RNA) where: Base-Base interactions energy: -261.632 where: short stacking energy: -113.328 Base-Backbone interact. energy: -0.001 local terms energy: -115.070455 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -33.934 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: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -385.100631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.100631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.100631 (E_RNA) where: Base-Base interactions energy: -268.564 where: short stacking energy: -117.383 Base-Backbone interact. energy: -0.942 local terms energy: -115.595019 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -333.068677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.068677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.068677 (E_RNA) where: Base-Base interactions energy: -220.488 where: short stacking energy: -101.171 Base-Backbone interact. energy: -0.457 local terms energy: -112.123158 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -291.063677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.063677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.063677 (E_RNA) where: Base-Base interactions energy: -186.741 where: short stacking energy: -81.720 Base-Backbone interact. energy: 1.437 local terms energy: -105.760008 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -23.989 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: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -259.585956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.585956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.585956 (E_RNA) where: Base-Base interactions energy: -161.910 where: short stacking energy: -76.220 Base-Backbone interact. energy: -0.203 local terms energy: -97.473071 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -232.560803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.560803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.560803 (E_RNA) where: Base-Base interactions energy: -148.817 where: short stacking energy: -59.706 Base-Backbone interact. energy: -0.998 local terms energy: -82.745314 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -10.017 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: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -227.524773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.524773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.524773 (E_RNA) where: Base-Base interactions energy: -146.253 where: short stacking energy: -70.687 Base-Backbone interact. energy: -0.774 local terms energy: -80.497959 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -13.245 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: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -135.872694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.872694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.872694 (E_RNA) where: Base-Base interactions energy: -54.816 where: short stacking energy: -45.680 Base-Backbone interact. energy: 3.862 local terms energy: -84.918967 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -19.046 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: 9, replica: 4 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -122.214343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.214343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.214343 (E_RNA) where: Base-Base interactions energy: -56.798 where: short stacking energy: -56.526 Base-Backbone interact. energy: -0.725 local terms energy: -64.691808 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -8.067 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: 41 Temperature: 1.350000 Total energy: -108.482019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.482019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.482019 (E_RNA) where: Base-Base interactions energy: -36.788 where: short stacking energy: -35.840 Base-Backbone interact. energy: -1.124 local terms energy: -70.570205 where: bonds (distance) C4'-P energy: -9.616 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -12.227 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: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -395.791899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.791899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.791899 (E_RNA) where: Base-Base interactions energy: -270.098 where: short stacking energy: -121.911 Base-Backbone interact. energy: 0.409 local terms energy: -126.102669 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -40.647 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: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -373.829907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.829907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.829907 (E_RNA) where: Base-Base interactions energy: -252.206 where: short stacking energy: -116.586 Base-Backbone interact. energy: -0.745 local terms energy: -120.879288 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -33.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -346.220535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.220535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.220535 (E_RNA) where: Base-Base interactions energy: -226.513 where: short stacking energy: -93.513 Base-Backbone interact. energy: -0.065 local terms energy: -119.642659 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -287.782996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.782996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.782996 (E_RNA) where: Base-Base interactions energy: -191.387 where: short stacking energy: -83.455 Base-Backbone interact. energy: -0.173 local terms energy: -96.223107 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -259.035866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.035866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.035866 (E_RNA) where: Base-Base interactions energy: -158.423 where: short stacking energy: -62.363 Base-Backbone interact. energy: -0.619 local terms energy: -99.993814 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -289.159586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.159586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.159586 (E_RNA) where: Base-Base interactions energy: -193.441 where: short stacking energy: -82.241 Base-Backbone interact. energy: -0.869 local terms energy: -94.849884 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -26.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -212.458554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.458554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.458554 (E_RNA) where: Base-Base interactions energy: -133.189 where: short stacking energy: -54.681 Base-Backbone interact. energy: -1.594 local terms energy: -77.676461 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -10.866 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: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -136.505109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.505109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.505109 (E_RNA) where: Base-Base interactions energy: -68.644 where: short stacking energy: -38.428 Base-Backbone interact. energy: 0.027 local terms energy: -67.888598 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: 0.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -114.987171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.987171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.987171 (E_RNA) where: Base-Base interactions energy: -44.591 where: short stacking energy: -44.591 Base-Backbone interact. energy: 1.746 local terms energy: -72.142088 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -7.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -103.559621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.559621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.559621 (E_RNA) where: Base-Base interactions energy: -26.108 where: short stacking energy: -26.208 Base-Backbone interact. energy: 1.390 local terms energy: -78.841762 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: 2.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -398.593639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.593639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.593639 (E_RNA) where: Base-Base interactions energy: -267.887 where: short stacking energy: -120.429 Base-Backbone interact. energy: -0.002 local terms energy: -130.704103 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -380.734288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.734288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.734288 (E_RNA) where: Base-Base interactions energy: -252.640 where: short stacking energy: -110.088 Base-Backbone interact. energy: -0.006 local terms energy: -128.088195 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -16.683 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: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -340.751564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.751564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.751564 (E_RNA) where: Base-Base interactions energy: -242.044 where: short stacking energy: -105.472 Base-Backbone interact. energy: -0.159 local terms energy: -98.548398 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -10.113 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: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -278.585216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.585216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.585216 (E_RNA) where: Base-Base interactions energy: -186.375 where: short stacking energy: -75.371 Base-Backbone interact. energy: -3.047 local terms energy: -89.163622 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -5.482 tors. eta vs tors. theta energy: -16.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -276.813969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.813969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.813969 (E_RNA) where: Base-Base interactions energy: -171.642 where: short stacking energy: -88.862 Base-Backbone interact. energy: -0.201 local terms energy: -104.970310 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -300.533239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.533239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.533239 (E_RNA) where: Base-Base interactions energy: -198.761 where: short stacking energy: -85.871 Base-Backbone interact. energy: -0.120 local terms energy: -101.651822 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -25.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -227.450309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.450309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.450309 (E_RNA) where: Base-Base interactions energy: -145.496 where: short stacking energy: -73.198 Base-Backbone interact. energy: -0.396 local terms energy: -81.558581 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -14.346 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: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -135.462700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.462700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.462700 (E_RNA) where: Base-Base interactions energy: -51.539 where: short stacking energy: -47.208 Base-Backbone interact. energy: -0.204 local terms energy: -83.720123 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -10.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -136.042210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.042210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.042210 (E_RNA) where: Base-Base interactions energy: -71.689 where: short stacking energy: -39.409 Base-Backbone interact. energy: -0.566 local terms energy: -63.787443 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -2.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -113.627218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.627218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.627218 (E_RNA) where: Base-Base interactions energy: -40.983 where: short stacking energy: -36.996 Base-Backbone interact. energy: -0.573 local terms energy: -72.071884 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -0.329 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: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -385.445254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.445254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.445254 (E_RNA) where: Base-Base interactions energy: -268.077 where: short stacking energy: -120.978 Base-Backbone interact. energy: -1.069 local terms energy: -116.299582 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -384.021245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.021245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.021245 (E_RNA) where: Base-Base interactions energy: -265.839 where: short stacking energy: -112.959 Base-Backbone interact. energy: -0.036 local terms energy: -118.146286 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -350.248975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.248975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.248975 (E_RNA) where: Base-Base interactions energy: -237.712 where: short stacking energy: -98.870 Base-Backbone interact. energy: -0.375 local terms energy: -112.162341 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -269.082763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.082763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.082763 (E_RNA) where: Base-Base interactions energy: -172.589 where: short stacking energy: -75.331 Base-Backbone interact. energy: -0.897 local terms energy: -95.597324 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -13.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -316.251762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.251762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.251762 (E_RNA) where: Base-Base interactions energy: -216.964 where: short stacking energy: -100.275 Base-Backbone interact. energy: -0.357 local terms energy: -98.930326 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -26.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -286.561854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.561854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.561854 (E_RNA) where: Base-Base interactions energy: -186.208 where: short stacking energy: -89.171 Base-Backbone interact. energy: -0.459 local terms energy: -99.894211 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -174.899833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.899833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.899833 (E_RNA) where: Base-Base interactions energy: -95.867 where: short stacking energy: -39.304 Base-Backbone interact. energy: -0.670 local terms energy: -78.363587 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -5.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -124.922454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.922454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.922454 (E_RNA) where: Base-Base interactions energy: -51.117 where: short stacking energy: -50.847 Base-Backbone interact. energy: -0.882 local terms energy: -72.923337 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -7.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -106.575748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.575748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.575748 (E_RNA) where: Base-Base interactions energy: -44.661 where: short stacking energy: -33.483 Base-Backbone interact. energy: -0.092 local terms energy: -61.822502 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: 3.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -92.575755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.575755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.575755 (E_RNA) where: Base-Base interactions energy: -25.928 where: short stacking energy: -18.184 Base-Backbone interact. energy: 1.175 local terms energy: -67.822749 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: 8.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -377.390075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.390075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.390075 (E_RNA) where: Base-Base interactions energy: -255.879 where: short stacking energy: -103.770 Base-Backbone interact. energy: -0.050 local terms energy: -121.461444 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -369.904947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.904947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.904947 (E_RNA) where: Base-Base interactions energy: -248.404 where: short stacking energy: -109.200 Base-Backbone interact. energy: -0.020 local terms energy: -121.480693 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -39.089 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: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -332.798354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.798354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.798354 (E_RNA) where: Base-Base interactions energy: -222.748 where: short stacking energy: -98.048 Base-Backbone interact. energy: -1.005 local terms energy: -109.045610 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -14.124 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: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -313.362503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.362503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.362503 (E_RNA) where: Base-Base interactions energy: -198.809 where: short stacking energy: -89.766 Base-Backbone interact. energy: -1.095 local terms energy: -113.458508 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -21.964 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: 45 Temperature: 1.100000 Total energy: -237.353898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.353898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.353898 (E_RNA) where: Base-Base interactions energy: -151.340 where: short stacking energy: -63.113 Base-Backbone interact. energy: 0.565 local terms energy: -86.578466 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -7.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -284.491754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.491754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.491754 (E_RNA) where: Base-Base interactions energy: -188.744 where: short stacking energy: -83.376 Base-Backbone interact. energy: 0.133 local terms energy: -95.880742 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -123.756735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.756735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.756735 (E_RNA) where: Base-Base interactions energy: -45.302 where: short stacking energy: -43.688 Base-Backbone interact. energy: -1.504 local terms energy: -76.950668 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -6.689 tors. eta vs tors. theta energy: -5.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -134.924333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.924333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.924333 (E_RNA) where: Base-Base interactions energy: -62.036 where: short stacking energy: -41.292 Base-Backbone interact. energy: -0.795 local terms energy: -72.093865 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -117.925210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.925210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.925210 (E_RNA) where: Base-Base interactions energy: -45.280 where: short stacking energy: -44.016 Base-Backbone interact. energy: -0.340 local terms energy: -72.305403 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -2.068 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: 45 Temperature: 1.350000 Total energy: -110.650912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.650912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.650912 (E_RNA) where: Base-Base interactions energy: -44.895 where: short stacking energy: -32.182 Base-Backbone interact. energy: -0.726 local terms energy: -65.030005 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -11.475 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -1.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -386.808486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.808486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.808486 (E_RNA) where: Base-Base interactions energy: -263.467 where: short stacking energy: -114.480 Base-Backbone interact. energy: -0.857 local terms energy: -122.484468 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -18.409 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: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -390.969259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.969259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.969259 (E_RNA) where: Base-Base interactions energy: -273.070 where: short stacking energy: -119.586 Base-Backbone interact. energy: -0.644 local terms energy: -117.255268 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -332.157705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.157705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.157705 (E_RNA) where: Base-Base interactions energy: -226.025 where: short stacking energy: -94.330 Base-Backbone interact. energy: -0.339 local terms energy: -105.793745 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -26.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -329.332409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.332409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.332409 (E_RNA) where: Base-Base interactions energy: -217.317 where: short stacking energy: -91.910 Base-Backbone interact. energy: -0.312 local terms energy: -111.702923 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -30.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -271.759757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.759757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.759757 (E_RNA) where: Base-Base interactions energy: -177.415 where: short stacking energy: -71.031 Base-Backbone interact. energy: -1.027 local terms energy: -93.317699 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -17.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -216.056268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.056268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.056268 (E_RNA) where: Base-Base interactions energy: -139.690 where: short stacking energy: -55.557 Base-Backbone interact. energy: -0.825 local terms energy: -75.540907 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -5.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -135.050362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.050362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.050362 (E_RNA) where: Base-Base interactions energy: -51.728 where: short stacking energy: -51.728 Base-Backbone interact. energy: -0.144 local terms energy: -83.178321 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -5.234 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: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -112.425916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.425916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.425916 (E_RNA) where: Base-Base interactions energy: -37.918 where: short stacking energy: -23.111 Base-Backbone interact. energy: 0.773 local terms energy: -75.281401 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -4.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -117.497812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.497812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.497812 (E_RNA) where: Base-Base interactions energy: -40.624 where: short stacking energy: -40.292 Base-Backbone interact. energy: -0.416 local terms energy: -76.458321 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -2.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -100.456623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.456623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.456623 (E_RNA) where: Base-Base interactions energy: -40.846 where: short stacking energy: -26.321 Base-Backbone interact. energy: -0.269 local terms energy: -59.341149 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -10.109 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: 1.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -392.409993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.409993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.409993 (E_RNA) where: Base-Base interactions energy: -264.344 where: short stacking energy: -121.954 Base-Backbone interact. energy: -0.005 local terms energy: -128.060170 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -387.178493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.178493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.178493 (E_RNA) where: Base-Base interactions energy: -265.701 where: short stacking energy: -118.295 Base-Backbone interact. energy: -0.415 local terms energy: -121.062468 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -318.370888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.370888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.370888 (E_RNA) where: Base-Base interactions energy: -219.881 where: short stacking energy: -97.141 Base-Backbone interact. energy: -0.185 local terms energy: -98.304129 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -21.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -280.564094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.564094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.564094 (E_RNA) where: Base-Base interactions energy: -184.145 where: short stacking energy: -85.606 Base-Backbone interact. energy: -0.513 local terms energy: -95.906630 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -20.689 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: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -296.419616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.419616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.419616 (E_RNA) where: Base-Base interactions energy: -190.586 where: short stacking energy: -68.930 Base-Backbone interact. energy: 0.162 local terms energy: -105.996046 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -24.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -236.797848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.797848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.797848 (E_RNA) where: Base-Base interactions energy: -156.525 where: short stacking energy: -78.236 Base-Backbone interact. energy: 3.006 local terms energy: -83.278623 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -16.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -204.615405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.615405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.615405 (E_RNA) where: Base-Base interactions energy: -128.642 where: short stacking energy: -62.217 Base-Backbone interact. energy: 1.660 local terms energy: -77.633259 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -12.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -120.372296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.372296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.372296 (E_RNA) where: Base-Base interactions energy: -47.162 where: short stacking energy: -38.394 Base-Backbone interact. energy: -0.335 local terms energy: -72.875903 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -3.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -107.271871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.271871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.271871 (E_RNA) where: Base-Base interactions energy: -33.995 where: short stacking energy: -33.995 Base-Backbone interact. energy: -0.064 local terms energy: -73.212012 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: 1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -106.716343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.716343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.716343 (E_RNA) where: Base-Base interactions energy: -31.597 where: short stacking energy: -33.001 Base-Backbone interact. energy: -0.158 local terms energy: -74.961143 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -14.687 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: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -386.006997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.006997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.006997 (E_RNA) where: Base-Base interactions energy: -267.080 where: short stacking energy: -123.858 Base-Backbone interact. energy: -0.351 local terms energy: -118.576311 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -379.281715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.281715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.281715 (E_RNA) where: Base-Base interactions energy: -260.561 where: short stacking energy: -117.619 Base-Backbone interact. energy: -0.043 local terms energy: -118.677200 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -328.367085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.367085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.367085 (E_RNA) where: Base-Base interactions energy: -223.454 where: short stacking energy: -98.489 Base-Backbone interact. energy: -0.319 local terms energy: -104.593451 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -25.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -278.816155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.816155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.816155 (E_RNA) where: Base-Base interactions energy: -176.320 where: short stacking energy: -87.644 Base-Backbone interact. energy: -0.097 local terms energy: -102.399022 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -19.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -303.418835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.418835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.418835 (E_RNA) where: Base-Base interactions energy: -204.725 where: short stacking energy: -89.879 Base-Backbone interact. energy: -0.622 local terms energy: -98.071749 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -24.803 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: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -238.582580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.582580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.582580 (E_RNA) where: Base-Base interactions energy: -151.587 where: short stacking energy: -61.336 Base-Backbone interact. energy: -0.423 local terms energy: -86.572301 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -10.155 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: 48 Temperature: 1.200000 Total energy: -265.985529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.985529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.985529 (E_RNA) where: Base-Base interactions energy: -173.415 where: short stacking energy: -73.296 Base-Backbone interact. energy: -0.176 local terms energy: -92.394568 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -16.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -118.929559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.929559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.929559 (E_RNA) where: Base-Base interactions energy: -51.303 where: short stacking energy: -38.342 Base-Backbone interact. energy: 0.257 local terms energy: -67.884073 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -119.121391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.121391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.121391 (E_RNA) where: Base-Base interactions energy: -55.164 where: short stacking energy: -33.080 Base-Backbone interact. energy: -0.083 local terms energy: -63.874815 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -2.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -106.622258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.622258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.622258 (E_RNA) where: Base-Base interactions energy: -37.427 where: short stacking energy: -33.213 Base-Backbone interact. energy: 1.143 local terms energy: -70.338409 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -1.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -383.497751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.497751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.497751 (E_RNA) where: Base-Base interactions energy: -258.732 where: short stacking energy: -112.275 Base-Backbone interact. energy: -0.230 local terms energy: -124.535122 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -381.303913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.303913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.303913 (E_RNA) where: Base-Base interactions energy: -255.031 where: short stacking energy: -111.164 Base-Backbone interact. energy: -0.096 local terms energy: -126.177011 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -16.598 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: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -346.437838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.437838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.437838 (E_RNA) where: Base-Base interactions energy: -236.335 where: short stacking energy: -106.998 Base-Backbone interact. energy: 0.454 local terms energy: -110.556808 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -279.621905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.621905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.621905 (E_RNA) where: Base-Base interactions energy: -170.071 where: short stacking energy: -81.222 Base-Backbone interact. energy: 0.310 local terms energy: -109.861637 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -286.506489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.506489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.506489 (E_RNA) where: Base-Base interactions energy: -196.789 where: short stacking energy: -78.858 Base-Backbone interact. energy: -0.527 local terms energy: -89.190687 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -17.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -291.049877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.049877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.049877 (E_RNA) where: Base-Base interactions energy: -187.207 where: short stacking energy: -91.564 Base-Backbone interact. energy: -0.011 local terms energy: -103.832260 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -17.767 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: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -223.081927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.081927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.081927 (E_RNA) where: Base-Base interactions energy: -147.611 where: short stacking energy: -59.662 Base-Backbone interact. energy: -0.496 local terms energy: -74.975056 where: bonds (distance) C4'-P energy: -8.986 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -8.719 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: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -128.794857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.794857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.794857 (E_RNA) where: Base-Base interactions energy: -56.603 where: short stacking energy: -35.199 Base-Backbone interact. energy: 0.557 local terms energy: -72.749273 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -17.146 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: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -126.939655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.939655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.939655 (E_RNA) where: Base-Base interactions energy: -50.596 where: short stacking energy: -50.596 Base-Backbone interact. energy: 1.947 local terms energy: -78.290270 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -2.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -104.172754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.172754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.172754 (E_RNA) where: Base-Base interactions energy: -36.186 where: short stacking energy: -24.819 Base-Backbone interact. energy: 0.017 local terms energy: -68.004054 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -3.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -380.980145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.980145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.980145 (E_RNA) where: Base-Base interactions energy: -263.563 where: short stacking energy: -114.466 Base-Backbone interact. energy: -0.001 local terms energy: -117.415961 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -383.623471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.623471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.623471 (E_RNA) where: Base-Base interactions energy: -260.169 where: short stacking energy: -118.963 Base-Backbone interact. energy: -0.157 local terms energy: -123.297543 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -344.797912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.797912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.797912 (E_RNA) where: Base-Base interactions energy: -224.379 where: short stacking energy: -98.375 Base-Backbone interact. energy: -0.041 local terms energy: -120.378190 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -31.590 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: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -247.005442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.005442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.005442 (E_RNA) where: Base-Base interactions energy: -157.562 where: short stacking energy: -69.222 Base-Backbone interact. energy: 2.561 local terms energy: -92.004301 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -13.833 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: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -337.967639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.967639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.967639 (E_RNA) where: Base-Base interactions energy: -229.959 where: short stacking energy: -106.578 Base-Backbone interact. energy: -0.477 local terms energy: -107.531515 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -29.135 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: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -303.459443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.459443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.459443 (E_RNA) where: Base-Base interactions energy: -198.754 where: short stacking energy: -89.250 Base-Backbone interact. energy: -0.197 local terms energy: -104.508661 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -28.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -119.967925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.967925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.967925 (E_RNA) where: Base-Base interactions energy: -40.745 where: short stacking energy: -41.145 Base-Backbone interact. energy: -0.042 local terms energy: -79.180723 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -13.396 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -216.493931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.493931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.493931 (E_RNA) where: Base-Base interactions energy: -125.532 where: short stacking energy: -54.812 Base-Backbone interact. energy: -1.050 local terms energy: -89.911322 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -16.673 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: 50 Temperature: 1.300000 Total energy: -122.856342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.856342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.856342 (E_RNA) where: Base-Base interactions energy: -50.806 where: short stacking energy: -41.302 Base-Backbone interact. energy: 0.022 local terms energy: -72.071954 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -10.163 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -9.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -107.591699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.591699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.591699 (E_RNA) where: Base-Base interactions energy: -33.497 where: short stacking energy: -32.255 Base-Backbone interact. energy: -0.075 local terms energy: -74.019569 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -0.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -390.705499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.705499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.705499 (E_RNA) where: Base-Base interactions energy: -267.957 where: short stacking energy: -116.114 Base-Backbone interact. energy: -2.000 local terms energy: -120.748381 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -394.391731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.391731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.391731 (E_RNA) where: Base-Base interactions energy: -271.977 where: short stacking energy: -121.686 Base-Backbone interact. energy: -0.940 local terms energy: -121.474223 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -352.647162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.647162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.647162 (E_RNA) where: Base-Base interactions energy: -241.608 where: short stacking energy: -109.061 Base-Backbone interact. energy: -0.032 local terms energy: -111.006812 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -18.908 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: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -355.030126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.030126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.030126 (E_RNA) where: Base-Base interactions energy: -240.175 where: short stacking energy: -111.034 Base-Backbone interact. energy: -0.018 local terms energy: -114.837341 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -259.745252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.745252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.745252 (E_RNA) where: Base-Base interactions energy: -165.688 where: short stacking energy: -73.070 Base-Backbone interact. energy: -0.118 local terms energy: -93.939373 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -297.827324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.827324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.827324 (E_RNA) where: Base-Base interactions energy: -192.222 where: short stacking energy: -94.479 Base-Backbone interact. energy: -0.191 local terms energy: -105.414305 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -29.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -127.024597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.024597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.024597 (E_RNA) where: Base-Base interactions energy: -39.389 where: short stacking energy: -24.910 Base-Backbone interact. energy: -0.322 local terms energy: -87.312954 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -5.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -191.027512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.027512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.027512 (E_RNA) where: Base-Base interactions energy: -117.699 where: short stacking energy: -62.188 Base-Backbone interact. energy: -0.208 local terms energy: -73.119894 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -10.724 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: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -118.977887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.977887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.977887 (E_RNA) where: Base-Base interactions energy: -42.972 where: short stacking energy: -37.172 Base-Backbone interact. energy: 0.531 local terms energy: -76.537528 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -96.775572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.775572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.775572 (E_RNA) where: Base-Base interactions energy: -31.649 where: short stacking energy: -31.649 Base-Backbone interact. energy: -0.241 local terms energy: -64.885765 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -2.012 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: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -396.488048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.488048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.488048 (E_RNA) where: Base-Base interactions energy: -267.107 where: short stacking energy: -123.262 Base-Backbone interact. energy: -0.327 local terms energy: -129.054327 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -21.417 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: 52 Temperature: 0.950000 Total energy: -380.417608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.417608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.417608 (E_RNA) where: Base-Base interactions energy: -255.463 where: short stacking energy: -117.570 Base-Backbone interact. energy: -0.003 local terms energy: -124.952199 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -358.954950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.954950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.954950 (E_RNA) where: Base-Base interactions energy: -240.760 where: short stacking energy: -103.015 Base-Backbone interact. energy: -0.355 local terms energy: -117.840785 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -21.683 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: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -367.181026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.181026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.181026 (E_RNA) where: Base-Base interactions energy: -255.590 where: short stacking energy: -114.113 Base-Backbone interact. energy: -0.100 local terms energy: -111.491842 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -311.523708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.523708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.523708 (E_RNA) where: Base-Base interactions energy: -204.746 where: short stacking energy: -84.857 Base-Backbone interact. energy: -0.635 local terms energy: -106.142703 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -25.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -259.223895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.223895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.223895 (E_RNA) where: Base-Base interactions energy: -167.744 where: short stacking energy: -85.634 Base-Backbone interact. energy: 0.144 local terms energy: -91.623760 where: bonds (distance) C4'-P energy: -10.419 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -131.665409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.665409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.665409 (E_RNA) where: Base-Base interactions energy: -49.548 where: short stacking energy: -48.655 Base-Backbone interact. energy: -0.230 local terms energy: -81.887299 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -11.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -119.666674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.666674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.666674 (E_RNA) where: Base-Base interactions energy: -59.068 where: short stacking energy: -50.443 Base-Backbone interact. energy: -0.308 local terms energy: -60.291017 where: bonds (distance) C4'-P energy: -11.171 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -3.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -123.907426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.907426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.907426 (E_RNA) where: Base-Base interactions energy: -51.127 where: short stacking energy: -51.127 Base-Backbone interact. energy: -0.149 local terms energy: -72.630992 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -7.262 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: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -111.076059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.076059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.076059 (E_RNA) where: Base-Base interactions energy: -41.973 where: short stacking energy: -28.926 Base-Backbone interact. energy: -0.115 local terms energy: -68.988051 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: 1.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -395.031725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.031725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.031725 (E_RNA) where: Base-Base interactions energy: -276.310 where: short stacking energy: -122.360 Base-Backbone interact. energy: 0.516 local terms energy: -119.238234 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -354.664083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.664083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.664083 (E_RNA) where: Base-Base interactions energy: -241.952 where: short stacking energy: -105.408 Base-Backbone interact. energy: 0.076 local terms energy: -112.788336 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -31.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -372.751575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.751575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.751575 (E_RNA) where: Base-Base interactions energy: -254.483 where: short stacking energy: -115.281 Base-Backbone interact. energy: -0.003 local terms energy: -118.266067 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -358.555636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.555636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.555636 (E_RNA) where: Base-Base interactions energy: -247.648 where: short stacking energy: -111.076 Base-Backbone interact. energy: -0.001 local terms energy: -110.906714 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -33.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -287.729121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.729121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.729121 (E_RNA) where: Base-Base interactions energy: -191.072 where: short stacking energy: -85.075 Base-Backbone interact. energy: 1.519 local terms energy: -98.176449 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -22.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -270.032508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.032508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.032508 (E_RNA) where: Base-Base interactions energy: -165.651 where: short stacking energy: -82.263 Base-Backbone interact. energy: -1.608 local terms energy: -102.773082 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -125.907765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.907765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.907765 (E_RNA) where: Base-Base interactions energy: -51.596 where: short stacking energy: -37.675 Base-Backbone interact. energy: -0.353 local terms energy: -73.958987 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -5.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -125.209216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.209216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.209216 (E_RNA) where: Base-Base interactions energy: -57.561 where: short stacking energy: -38.579 Base-Backbone interact. energy: 2.796 local terms energy: -70.444791 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -4.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -108.374826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.374826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.374826 (E_RNA) where: Base-Base interactions energy: -43.952 where: short stacking energy: -23.608 Base-Backbone interact. energy: 0.044 local terms energy: -64.466573 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: 9.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -127.277857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.277857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.277857 (E_RNA) where: Base-Base interactions energy: -52.292 where: short stacking energy: -42.913 Base-Backbone interact. energy: 1.298 local terms energy: -76.283271 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -6.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -389.160735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.160735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.160735 (E_RNA) where: Base-Base interactions energy: -257.421 where: short stacking energy: -115.440 Base-Backbone interact. energy: -0.163 local terms energy: -131.576779 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -345.541085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.541085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.541085 (E_RNA) where: Base-Base interactions energy: -239.865 where: short stacking energy: -103.150 Base-Backbone interact. energy: -1.270 local terms energy: -104.406061 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -27.468 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: 54 Temperature: 1.000000 Total energy: -370.675167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.675167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.675167 (E_RNA) where: Base-Base interactions energy: -252.281 where: short stacking energy: -116.370 Base-Backbone interact. energy: -0.622 local terms energy: -117.772259 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -367.066189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.066189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.066189 (E_RNA) where: Base-Base interactions energy: -248.750 where: short stacking energy: -115.191 Base-Backbone interact. energy: -0.028 local terms energy: -118.288324 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -262.393387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.393387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.393387 (E_RNA) where: Base-Base interactions energy: -172.031 where: short stacking energy: -83.133 Base-Backbone interact. energy: -0.475 local terms energy: -89.887402 where: bonds (distance) C4'-P energy: -11.943 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -278.477761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.477761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.477761 (E_RNA) where: Base-Base interactions energy: -176.435 where: short stacking energy: -85.198 Base-Backbone interact. energy: -0.323 local terms energy: -101.719255 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -17.871 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: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -116.832926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.832926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.832926 (E_RNA) where: Base-Base interactions energy: -41.086 where: short stacking energy: -33.300 Base-Backbone interact. energy: 0.077 local terms energy: -75.823793 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -3.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -131.661619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.661619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.661619 (E_RNA) where: Base-Base interactions energy: -53.548 where: short stacking energy: -48.644 Base-Backbone interact. energy: 0.799 local terms energy: -78.912475 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -10.395 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: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -125.140101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.140101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.140101 (E_RNA) where: Base-Base interactions energy: -52.296 where: short stacking energy: -38.912 Base-Backbone interact. energy: -0.115 local terms energy: -72.728897 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -7.819 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: 54 Temperature: 1.350000 Total energy: -107.175468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.175468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.175468 (E_RNA) where: Base-Base interactions energy: -38.154 where: short stacking energy: -38.154 Base-Backbone interact. energy: -0.218 local terms energy: -68.803469 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -4.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -405.669989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.669989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.669989 (E_RNA) where: Base-Base interactions energy: -269.876 where: short stacking energy: -125.993 Base-Backbone interact. energy: 0.828 local terms energy: -136.621635 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -386.899304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.899304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.899304 (E_RNA) where: Base-Base interactions energy: -262.516 where: short stacking energy: -119.041 Base-Backbone interact. energy: -0.574 local terms energy: -123.809181 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -34.028 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: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -342.992559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.992559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.992559 (E_RNA) where: Base-Base interactions energy: -239.555 where: short stacking energy: -100.305 Base-Backbone interact. energy: -0.174 local terms energy: -103.262884 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -25.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -364.847232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.847232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.847232 (E_RNA) where: Base-Base interactions energy: -252.901 where: short stacking energy: -106.946 Base-Backbone interact. energy: 2.654 local terms energy: -114.600441 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -29.261 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: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -279.801604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.801604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.801604 (E_RNA) where: Base-Base interactions energy: -187.829 where: short stacking energy: -77.396 Base-Backbone interact. energy: -0.531 local terms energy: -91.441318 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -13.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -281.733453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.733453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.733453 (E_RNA) where: Base-Base interactions energy: -183.832 where: short stacking energy: -84.006 Base-Backbone interact. energy: -0.122 local terms energy: -97.779055 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -22.610 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: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -139.996516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.996516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.996516 (E_RNA) where: Base-Base interactions energy: -59.263 where: short stacking energy: -45.014 Base-Backbone interact. energy: 0.024 local terms energy: -80.757748 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -9.558 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: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -127.318959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.318959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.318959 (E_RNA) where: Base-Base interactions energy: -61.750 where: short stacking energy: -42.005 Base-Backbone interact. energy: -1.593 local terms energy: -63.976300 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -10.904 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: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -134.890029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.890029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.890029 (E_RNA) where: Base-Base interactions energy: -60.926 where: short stacking energy: -49.387 Base-Backbone interact. energy: 1.587 local terms energy: -75.551414 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -10.181 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: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -105.889026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.889026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.889026 (E_RNA) where: Base-Base interactions energy: -43.531 where: short stacking energy: -42.013 Base-Backbone interact. energy: 0.668 local terms energy: -63.025982 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -6.369 tors. eta vs tors. theta energy: -0.217 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: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -386.342941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.342941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.342941 (E_RNA) where: Base-Base interactions energy: -253.714 where: short stacking energy: -112.678 Base-Backbone interact. energy: -0.889 local terms energy: -131.740486 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -392.767581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.767581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.767581 (E_RNA) where: Base-Base interactions energy: -275.295 where: short stacking energy: -116.824 Base-Backbone interact. energy: -0.130 local terms energy: -117.341955 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -20.080 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: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -371.472488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.472488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.472488 (E_RNA) where: Base-Base interactions energy: -248.926 where: short stacking energy: -111.076 Base-Backbone interact. energy: -0.112 local terms energy: -122.434870 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -20.000 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: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -327.885968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.885968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.885968 (E_RNA) where: Base-Base interactions energy: -223.279 where: short stacking energy: -98.308 Base-Backbone interact. energy: 0.410 local terms energy: -105.016774 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -31.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -267.827885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.827885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.827885 (E_RNA) where: Base-Base interactions energy: -167.334 where: short stacking energy: -66.692 Base-Backbone interact. energy: -0.908 local terms energy: -99.586161 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -10.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -260.384999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.384999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.384999 (E_RNA) where: Base-Base interactions energy: -165.432 where: short stacking energy: -80.596 Base-Backbone interact. energy: -0.050 local terms energy: -94.903247 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -18.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -131.477951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.477951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.477951 (E_RNA) where: Base-Base interactions energy: -52.973 where: short stacking energy: -45.726 Base-Backbone interact. energy: -0.703 local terms energy: -77.801565 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -6.698 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: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -139.711112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.711112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.711112 (E_RNA) where: Base-Base interactions energy: -51.423 where: short stacking energy: -40.388 Base-Backbone interact. energy: 0.155 local terms energy: -88.443671 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -4.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -123.546014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.546014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.546014 (E_RNA) where: Base-Base interactions energy: -40.482 where: short stacking energy: -41.082 Base-Backbone interact. energy: -0.209 local terms energy: -82.854441 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -13.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -103.365150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.365150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.365150 (E_RNA) where: Base-Base interactions energy: -36.869 where: short stacking energy: -24.888 Base-Backbone interact. energy: -1.152 local terms energy: -65.344650 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: 6.052 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: 57 Temperature: 0.900000 Total energy: -388.666141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.666141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.666141 (E_RNA) where: Base-Base interactions energy: -264.767 where: short stacking energy: -120.411 Base-Backbone interact. energy: -0.003 local terms energy: -123.896237 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -375.756456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.756456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.756456 (E_RNA) where: Base-Base interactions energy: -250.473 where: short stacking energy: -109.069 Base-Backbone interact. energy: -0.011 local terms energy: -125.273028 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -32.892 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: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -388.352811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.352811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.352811 (E_RNA) where: Base-Base interactions energy: -257.145 where: short stacking energy: -114.052 Base-Backbone interact. energy: -0.123 local terms energy: -131.084210 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -22.551 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: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -332.329187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.329187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.329187 (E_RNA) where: Base-Base interactions energy: -222.865 where: short stacking energy: -88.774 Base-Backbone interact. energy: -0.380 local terms energy: -109.084973 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -29.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -306.708516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.708516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.708516 (E_RNA) where: Base-Base interactions energy: -202.861 where: short stacking energy: -86.352 Base-Backbone interact. energy: -0.345 local terms energy: -103.501555 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -28.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -258.972314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.972314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.972314 (E_RNA) where: Base-Base interactions energy: -157.351 where: short stacking energy: -80.248 Base-Backbone interact. energy: -0.238 local terms energy: -101.382992 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -21.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -128.976016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.976016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.976016 (E_RNA) where: Base-Base interactions energy: -54.816 where: short stacking energy: -50.647 Base-Backbone interact. energy: -0.074 local terms energy: -74.085394 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -4.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -138.889404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.889404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.889404 (E_RNA) where: Base-Base interactions energy: -69.514 where: short stacking energy: -40.801 Base-Backbone interact. energy: -0.246 local terms energy: -69.129214 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: -2.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -111.646298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.646298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.646298 (E_RNA) where: Base-Base interactions energy: -30.359 where: short stacking energy: -30.359 Base-Backbone interact. energy: -0.496 local terms energy: -80.791939 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -12.876 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -16.486 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: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -105.891577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.891577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.891577 (E_RNA) where: Base-Base interactions energy: -47.881 where: short stacking energy: -46.894 Base-Backbone interact. energy: -1.723 local terms energy: -56.287129 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -11.517 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -396.285089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.285089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.285089 (E_RNA) where: Base-Base interactions energy: -275.462 where: short stacking energy: -129.117 Base-Backbone interact. energy: -0.032 local terms energy: -120.791040 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -388.700331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.700331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.700331 (E_RNA) where: Base-Base interactions energy: -265.259 where: short stacking energy: -115.572 Base-Backbone interact. energy: -0.046 local terms energy: -123.395350 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -378.911002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.911002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.911002 (E_RNA) where: Base-Base interactions energy: -265.881 where: short stacking energy: -111.714 Base-Backbone interact. energy: -0.029 local terms energy: -113.001551 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -347.851003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.851003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.851003 (E_RNA) where: Base-Base interactions energy: -245.128 where: short stacking energy: -92.127 Base-Backbone interact. energy: -0.031 local terms energy: -102.691791 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -28.403 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: 58 Temperature: 1.100000 Total energy: -307.918469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.918469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.918469 (E_RNA) where: Base-Base interactions energy: -211.361 where: short stacking energy: -94.070 Base-Backbone interact. energy: 0.877 local terms energy: -97.434648 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -250.919612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.919612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.919612 (E_RNA) where: Base-Base interactions energy: -162.384 where: short stacking energy: -71.783 Base-Backbone interact. energy: -0.488 local terms energy: -88.047692 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -15.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -136.565638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.565638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.565638 (E_RNA) where: Base-Base interactions energy: -62.303 where: short stacking energy: -45.464 Base-Backbone interact. energy: -0.212 local terms energy: -74.050789 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -9.983 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: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -167.783703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.783703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.783703 (E_RNA) where: Base-Base interactions energy: -80.383 where: short stacking energy: -42.342 Base-Backbone interact. energy: -0.717 local terms energy: -86.684308 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -12.365 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: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -127.158125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.158125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.158125 (E_RNA) where: Base-Base interactions energy: -57.340 where: short stacking energy: -31.851 Base-Backbone interact. energy: 2.329 local terms energy: -72.147678 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: 1.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -111.895683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.895683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.895683 (E_RNA) where: Base-Base interactions energy: -44.087 where: short stacking energy: -33.586 Base-Backbone interact. energy: 0.359 local terms energy: -68.168044 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: 0.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -393.020991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.020991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.020991 (E_RNA) where: Base-Base interactions energy: -268.946 where: short stacking energy: -122.991 Base-Backbone interact. energy: -0.196 local terms energy: -123.878286 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -389.336490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.336490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.336490 (E_RNA) where: Base-Base interactions energy: -275.829 where: short stacking energy: -126.558 Base-Backbone interact. energy: -0.152 local terms energy: -113.355479 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -35.065 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: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -380.758207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.758207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.758207 (E_RNA) where: Base-Base interactions energy: -256.871 where: short stacking energy: -116.687 Base-Backbone interact. energy: -0.010 local terms energy: -123.878004 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -333.498092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.498092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.498092 (E_RNA) where: Base-Base interactions energy: -215.732 where: short stacking energy: -97.516 Base-Backbone interact. energy: -0.108 local terms energy: -117.657964 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -29.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -328.562663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.562663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.562663 (E_RNA) where: Base-Base interactions energy: -223.124 where: short stacking energy: -97.855 Base-Backbone interact. energy: -0.055 local terms energy: -105.383571 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -16.902 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: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -168.900450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.900450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.900450 (E_RNA) where: Base-Base interactions energy: -88.140 where: short stacking energy: -55.378 Base-Backbone interact. energy: -0.210 local terms energy: -80.550421 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -4.571 tors. eta vs tors. theta energy: -13.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -257.178927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.178927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.178927 (E_RNA) where: Base-Base interactions energy: -155.271 where: short stacking energy: -65.400 Base-Backbone interact. energy: 0.502 local terms energy: -102.409544 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -16.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -118.638916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.638916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.638916 (E_RNA) where: Base-Base interactions energy: -47.469 where: short stacking energy: -43.655 Base-Backbone interact. energy: -0.250 local terms energy: -70.919812 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -0.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -136.134190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.134190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.134190 (E_RNA) where: Base-Base interactions energy: -77.412 where: short stacking energy: -42.582 Base-Backbone interact. energy: -0.180 local terms energy: -58.542971 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -10.651 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -3.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -115.011824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.011824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.011824 (E_RNA) where: Base-Base interactions energy: -35.530 where: short stacking energy: -34.348 Base-Backbone interact. energy: 0.001 local terms energy: -79.482990 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -3.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -397.471486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.471486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.471486 (E_RNA) where: Base-Base interactions energy: -271.224 where: short stacking energy: -120.516 Base-Backbone interact. energy: 0.369 local terms energy: -126.616933 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -33.680 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: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -395.458860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.458860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.458860 (E_RNA) where: Base-Base interactions energy: -270.377 where: short stacking energy: -124.338 Base-Backbone interact. energy: -0.771 local terms energy: -124.310901 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -17.417 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: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -375.869222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.869222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.869222 (E_RNA) where: Base-Base interactions energy: -252.057 where: short stacking energy: -108.571 Base-Backbone interact. energy: -0.369 local terms energy: -123.442878 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -39.564 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: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -322.662992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.662992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.662992 (E_RNA) where: Base-Base interactions energy: -214.020 where: short stacking energy: -93.606 Base-Backbone interact. energy: 1.180 local terms energy: -109.822178 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -328.979070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.979070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.979070 (E_RNA) where: Base-Base interactions energy: -217.414 where: short stacking energy: -97.998 Base-Backbone interact. energy: -0.444 local terms energy: -111.120821 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -32.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -149.861096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.861096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.861096 (E_RNA) where: Base-Base interactions energy: -70.736 where: short stacking energy: -47.253 Base-Backbone interact. energy: -1.008 local terms energy: -78.117785 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -7.965 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: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -253.004529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.004529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.004529 (E_RNA) where: Base-Base interactions energy: -152.378 where: short stacking energy: -72.849 Base-Backbone interact. energy: -0.977 local terms energy: -99.649472 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -19.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -124.660308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.660308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.660308 (E_RNA) where: Base-Base interactions energy: -51.040 where: short stacking energy: -40.086 Base-Backbone interact. energy: -0.256 local terms energy: -73.363479 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -118.910160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.910160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.910160 (E_RNA) where: Base-Base interactions energy: -46.333 where: short stacking energy: -40.175 Base-Backbone interact. energy: -0.117 local terms energy: -72.460354 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -3.949 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: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -122.685117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.685117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.685117 (E_RNA) where: Base-Base interactions energy: -51.092 where: short stacking energy: -31.353 Base-Backbone interact. energy: -0.283 local terms energy: -71.310847 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -12.273 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: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -400.004619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.004619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.004619 (E_RNA) where: Base-Base interactions energy: -270.483 where: short stacking energy: -125.037 Base-Backbone interact. energy: -0.315 local terms energy: -129.206441 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -20.026 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: 61 Temperature: 0.950000 Total energy: -380.679087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.679087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.679087 (E_RNA) where: Base-Base interactions energy: -260.748 where: short stacking energy: -115.924 Base-Backbone interact. energy: -0.002 local terms energy: -119.928818 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -379.067938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.067938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.067938 (E_RNA) where: Base-Base interactions energy: -261.891 where: short stacking energy: -112.216 Base-Backbone interact. energy: -0.493 local terms energy: -116.683572 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -33.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -338.277159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.277159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.277159 (E_RNA) where: Base-Base interactions energy: -233.206 where: short stacking energy: -98.519 Base-Backbone interact. energy: -0.827 local terms energy: -104.243865 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -28.147 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: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -301.106260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.106260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.106260 (E_RNA) where: Base-Base interactions energy: -200.418 where: short stacking energy: -83.573 Base-Backbone interact. energy: -0.986 local terms energy: -99.701776 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -22.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -248.443956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.443956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.443956 (E_RNA) where: Base-Base interactions energy: -159.494 where: short stacking energy: -69.154 Base-Backbone interact. energy: -0.613 local terms energy: -88.336503 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -13.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -127.101570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.101570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.101570 (E_RNA) where: Base-Base interactions energy: -59.776 where: short stacking energy: -36.737 Base-Backbone interact. energy: -0.472 local terms energy: -66.853613 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -3.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -136.170868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.170868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.170868 (E_RNA) where: Base-Base interactions energy: -62.096 where: short stacking energy: -55.980 Base-Backbone interact. energy: -0.397 local terms energy: -73.677870 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -11.525 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -5.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -131.611356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.611356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.611356 (E_RNA) where: Base-Base interactions energy: -55.679 where: short stacking energy: -34.625 Base-Backbone interact. energy: -0.555 local terms energy: -75.377981 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -11.490 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -5.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -115.175492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.175492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.175492 (E_RNA) where: Base-Base interactions energy: -46.464 where: short stacking energy: -37.570 Base-Backbone interact. energy: -0.280 local terms energy: -68.431111 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: 1.393 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: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -391.818618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.818618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.818618 (E_RNA) where: Base-Base interactions energy: -271.421 where: short stacking energy: -117.938 Base-Backbone interact. energy: -0.026 local terms energy: -120.371697 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -383.066786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.066786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.066786 (E_RNA) where: Base-Base interactions energy: -257.262 where: short stacking energy: -122.867 Base-Backbone interact. energy: -0.344 local terms energy: -125.460821 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -385.249644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.249644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.249644 (E_RNA) where: Base-Base interactions energy: -266.090 where: short stacking energy: -124.204 Base-Backbone interact. energy: -0.220 local terms energy: -118.939818 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -342.544471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.544471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.544471 (E_RNA) where: Base-Base interactions energy: -229.185 where: short stacking energy: -99.914 Base-Backbone interact. energy: -0.070 local terms energy: -113.289175 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -30.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -307.711831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.711831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.711831 (E_RNA) where: Base-Base interactions energy: -201.010 where: short stacking energy: -82.117 Base-Backbone interact. energy: -0.063 local terms energy: -106.638551 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -20.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -257.059431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.059431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.059431 (E_RNA) where: Base-Base interactions energy: -157.890 where: short stacking energy: -70.081 Base-Backbone interact. energy: -0.256 local terms energy: -98.913480 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -20.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -120.792066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.792066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.792066 (E_RNA) where: Base-Base interactions energy: -46.618 where: short stacking energy: -46.743 Base-Backbone interact. energy: -0.286 local terms energy: -73.888184 where: bonds (distance) C4'-P energy: -8.577 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -5.424 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: 62 Temperature: 1.250000 Total energy: -136.447336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.447336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.447336 (E_RNA) where: Base-Base interactions energy: -46.479 where: short stacking energy: -46.479 Base-Backbone interact. energy: -0.108 local terms energy: -89.859607 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -13.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -113.244642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.244642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.244642 (E_RNA) where: Base-Base interactions energy: -42.913 where: short stacking energy: -28.647 Base-Backbone interact. energy: -0.163 local terms energy: -70.168905 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -7.975 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: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -112.726885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.726885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.726885 (E_RNA) where: Base-Base interactions energy: -38.524 where: short stacking energy: -35.950 Base-Backbone interact. energy: 0.225 local terms energy: -74.427949 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -4.698 tors. eta vs tors. theta energy: -2.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -378.070412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.070412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.070412 (E_RNA) where: Base-Base interactions energy: -253.889 where: short stacking energy: -108.244 Base-Backbone interact. energy: -0.173 local terms energy: -124.008318 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -32.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -384.642044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.642044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.642044 (E_RNA) where: Base-Base interactions energy: -262.714 where: short stacking energy: -125.716 Base-Backbone interact. energy: -0.428 local terms energy: -121.500410 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -378.150196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.150196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.150196 (E_RNA) where: Base-Base interactions energy: -257.636 where: short stacking energy: -117.173 Base-Backbone interact. energy: -0.324 local terms energy: -120.190427 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -333.413100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.413100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.413100 (E_RNA) where: Base-Base interactions energy: -226.000 where: short stacking energy: -92.870 Base-Backbone interact. energy: -0.367 local terms energy: -107.046473 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -313.989227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.989227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.989227 (E_RNA) where: Base-Base interactions energy: -208.869 where: short stacking energy: -94.444 Base-Backbone interact. energy: -0.705 local terms energy: -104.415104 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -242.560166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.560166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.560166 (E_RNA) where: Base-Base interactions energy: -152.411 where: short stacking energy: -66.871 Base-Backbone interact. energy: -0.547 local terms energy: -89.602558 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -19.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -122.424705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.424705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.424705 (E_RNA) where: Base-Base interactions energy: -45.753 where: short stacking energy: -33.014 Base-Backbone interact. energy: -0.297 local terms energy: -76.374472 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -0.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -128.114610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.114610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.114610 (E_RNA) where: Base-Base interactions energy: -56.970 where: short stacking energy: -42.081 Base-Backbone interact. energy: 1.023 local terms energy: -72.167277 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -11.254 flat angles P-C4'-P energy: -12.900 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: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -105.043783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.043783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.043783 (E_RNA) where: Base-Base interactions energy: -35.501 where: short stacking energy: -32.093 Base-Backbone interact. energy: -0.203 local terms energy: -69.339949 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: 1.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -115.811689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.811689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.811689 (E_RNA) where: Base-Base interactions energy: -50.110 where: short stacking energy: -29.022 Base-Backbone interact. energy: 0.408 local terms energy: -66.109196 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -2.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -394.155716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.155716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.155716 (E_RNA) where: Base-Base interactions energy: -265.941 where: short stacking energy: -120.047 Base-Backbone interact. energy: -2.000 local terms energy: -126.214866 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -376.474427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.474427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.474427 (E_RNA) where: Base-Base interactions energy: -260.000 where: short stacking energy: -102.326 Base-Backbone interact. energy: -0.001 local terms energy: -116.472550 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -372.365535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.365535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.365535 (E_RNA) where: Base-Base interactions energy: -257.734 where: short stacking energy: -114.458 Base-Backbone interact. energy: -0.814 local terms energy: -113.817261 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -31.991 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: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -343.164943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.164943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.164943 (E_RNA) where: Base-Base interactions energy: -223.337 where: short stacking energy: -87.217 Base-Backbone interact. energy: 0.550 local terms energy: -120.378533 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -27.431 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: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -310.211710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.211710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.211710 (E_RNA) where: Base-Base interactions energy: -211.177 where: short stacking energy: -78.747 Base-Backbone interact. energy: -0.202 local terms energy: -98.832235 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -17.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -245.102691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.102691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.102691 (E_RNA) where: Base-Base interactions energy: -156.846 where: short stacking energy: -75.517 Base-Backbone interact. energy: -0.129 local terms energy: -88.127788 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -16.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -124.725660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.725660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.725660 (E_RNA) where: Base-Base interactions energy: -51.960 where: short stacking energy: -29.570 Base-Backbone interact. energy: -0.421 local terms energy: -72.345381 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -9.896 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: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -117.507809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.507809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.507809 (E_RNA) where: Base-Base interactions energy: -50.200 where: short stacking energy: -44.024 Base-Backbone interact. energy: 0.612 local terms energy: -67.919371 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -12.512 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -4.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -117.302281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.302281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.302281 (E_RNA) where: Base-Base interactions energy: -47.528 where: short stacking energy: -47.528 Base-Backbone interact. energy: -0.043 local terms energy: -69.731418 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -4.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -98.684776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.684776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.684776 (E_RNA) where: Base-Base interactions energy: -36.860 where: short stacking energy: -34.531 Base-Backbone interact. energy: 3.825 local terms energy: -65.649703 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -1.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -387.958456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.958456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.958456 (E_RNA) where: Base-Base interactions energy: -259.241 where: short stacking energy: -121.435 Base-Backbone interact. energy: -0.002 local terms energy: -128.715883 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -385.248682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.248682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.248682 (E_RNA) where: Base-Base interactions energy: -265.127 where: short stacking energy: -124.096 Base-Backbone interact. energy: -0.588 local terms energy: -119.534484 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -15.339 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: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -372.368905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.368905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.368905 (E_RNA) where: Base-Base interactions energy: -263.214 where: short stacking energy: -123.271 Base-Backbone interact. energy: -0.639 local terms energy: -108.515445 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -32.793 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: 65 Temperature: 1.050000 Total energy: -311.018279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.018279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.018279 (E_RNA) where: Base-Base interactions energy: -208.502 where: short stacking energy: -97.186 Base-Backbone interact. energy: -0.170 local terms energy: -102.346033 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -17.070 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: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -325.891793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.891793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.891793 (E_RNA) where: Base-Base interactions energy: -223.020 where: short stacking energy: -81.099 Base-Backbone interact. energy: -0.426 local terms energy: -102.446100 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -260.107963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.107963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.107963 (E_RNA) where: Base-Base interactions energy: -175.060 where: short stacking energy: -68.375 Base-Backbone interact. energy: -1.470 local terms energy: -83.578394 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -15.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -144.874015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.874015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.874015 (E_RNA) where: Base-Base interactions energy: -68.094 where: short stacking energy: -38.795 Base-Backbone interact. energy: -1.235 local terms energy: -75.544742 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -5.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -111.563432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.563432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.563432 (E_RNA) where: Base-Base interactions energy: -46.068 where: short stacking energy: -40.392 Base-Backbone interact. energy: -0.233 local terms energy: -65.262207 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -116.833226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.833226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.833226 (E_RNA) where: Base-Base interactions energy: -51.658 where: short stacking energy: -38.670 Base-Backbone interact. energy: 0.485 local terms energy: -65.660265 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: 2.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -128.130028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.130028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.130028 (E_RNA) where: Base-Base interactions energy: -44.975 where: short stacking energy: -42.710 Base-Backbone interact. energy: -0.224 local terms energy: -82.931427 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -5.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -395.902854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.902854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.902854 (E_RNA) where: Base-Base interactions energy: -271.619 where: short stacking energy: -118.819 Base-Backbone interact. energy: -0.095 local terms energy: -124.188018 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -392.778165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.778165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.778165 (E_RNA) where: Base-Base interactions energy: -267.566 where: short stacking energy: -120.020 Base-Backbone interact. energy: -0.979 local terms energy: -124.233280 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -372.626854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.626854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.626854 (E_RNA) where: Base-Base interactions energy: -259.821 where: short stacking energy: -120.828 Base-Backbone interact. energy: -1.090 local terms energy: -111.715325 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -318.034359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.034359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.034359 (E_RNA) where: Base-Base interactions energy: -210.633 where: short stacking energy: -79.133 Base-Backbone interact. energy: -1.095 local terms energy: -106.306958 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -19.901 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: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -320.515599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.515599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.515599 (E_RNA) where: Base-Base interactions energy: -225.373 where: short stacking energy: -87.600 Base-Backbone interact. energy: -1.259 local terms energy: -93.884031 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -265.800982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.800982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.800982 (E_RNA) where: Base-Base interactions energy: -159.723 where: short stacking energy: -66.024 Base-Backbone interact. energy: -0.018 local terms energy: -106.060658 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -16.349 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: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -164.838927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.838927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.838927 (E_RNA) where: Base-Base interactions energy: -84.273 where: short stacking energy: -45.965 Base-Backbone interact. energy: -0.088 local terms energy: -80.478550 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -7.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -111.817940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.817940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.817940 (E_RNA) where: Base-Base interactions energy: -44.538 where: short stacking energy: -44.459 Base-Backbone interact. energy: -0.384 local terms energy: -66.895463 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -4.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -117.170690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.170690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.170690 (E_RNA) where: Base-Base interactions energy: -38.147 where: short stacking energy: -24.096 Base-Backbone interact. energy: -2.169 local terms energy: -76.854320 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: 1.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -116.290377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.290377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.290377 (E_RNA) where: Base-Base interactions energy: -49.283 where: short stacking energy: -32.488 Base-Backbone interact. energy: -0.369 local terms energy: -66.637435 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -8.470 tors. eta vs tors. theta energy: 0.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -394.403450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.403450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.403450 (E_RNA) where: Base-Base interactions energy: -266.363 where: short stacking energy: -120.785 Base-Backbone interact. energy: -0.782 local terms energy: -127.258513 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -386.492085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.492085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.492085 (E_RNA) where: Base-Base interactions energy: -273.882 where: short stacking energy: -119.758 Base-Backbone interact. energy: -0.582 local terms energy: -112.028247 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -387.219265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.219265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.219265 (E_RNA) where: Base-Base interactions energy: -259.489 where: short stacking energy: -113.905 Base-Backbone interact. energy: -0.044 local terms energy: -127.686111 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -18.244 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: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -315.168888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.168888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.168888 (E_RNA) where: Base-Base interactions energy: -210.957 where: short stacking energy: -83.648 Base-Backbone interact. energy: -0.679 local terms energy: -103.533014 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -20.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -297.497695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.497695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.497695 (E_RNA) where: Base-Base interactions energy: -188.791 where: short stacking energy: -90.766 Base-Backbone interact. energy: -0.509 local terms energy: -108.197728 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -29.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -275.591326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.591326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.591326 (E_RNA) where: Base-Base interactions energy: -175.359 where: short stacking energy: -74.382 Base-Backbone interact. energy: -0.096 local terms energy: -100.136322 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -11.673 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: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -168.755477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.755477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.755477 (E_RNA) where: Base-Base interactions energy: -79.080 where: short stacking energy: -47.918 Base-Backbone interact. energy: -0.899 local terms energy: -88.776143 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -14.055 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: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -120.964643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.964643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.964643 (E_RNA) where: Base-Base interactions energy: -43.210 where: short stacking energy: -38.627 Base-Backbone interact. energy: -0.322 local terms energy: -77.432560 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -7.692 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: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -115.954426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.954426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.954426 (E_RNA) where: Base-Base interactions energy: -50.828 where: short stacking energy: -50.828 Base-Backbone interact. energy: -0.318 local terms energy: -64.808583 where: bonds (distance) C4'-P energy: -10.855 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -113.336347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.336347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.336347 (E_RNA) where: Base-Base interactions energy: -43.733 where: short stacking energy: -36.719 Base-Backbone interact. energy: 0.001 local terms energy: -69.605220 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -393.503960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.503960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.503960 (E_RNA) where: Base-Base interactions energy: -270.005 where: short stacking energy: -120.159 Base-Backbone interact. energy: -0.012 local terms energy: -123.486463 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -374.341012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.341012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.341012 (E_RNA) where: Base-Base interactions energy: -247.499 where: short stacking energy: -104.369 Base-Backbone interact. energy: -0.006 local terms energy: -126.835684 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -31.672 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: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -381.442937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.442937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.442937 (E_RNA) where: Base-Base interactions energy: -264.997 where: short stacking energy: -125.839 Base-Backbone interact. energy: -1.076 local terms energy: -115.369688 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -332.039293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.039293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.039293 (E_RNA) where: Base-Base interactions energy: -226.153 where: short stacking energy: -101.849 Base-Backbone interact. energy: -0.051 local terms energy: -105.835353 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -30.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -322.855149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.855149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.855149 (E_RNA) where: Base-Base interactions energy: -205.007 where: short stacking energy: -91.705 Base-Backbone interact. energy: -0.808 local terms energy: -117.040260 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -17.556 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: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -262.160478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.160478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.160478 (E_RNA) where: Base-Base interactions energy: -165.602 where: short stacking energy: -75.698 Base-Backbone interact. energy: -0.596 local terms energy: -95.962468 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -16.005 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: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -178.427169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.427169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.427169 (E_RNA) where: Base-Base interactions energy: -99.333 where: short stacking energy: -48.321 Base-Backbone interact. energy: -1.260 local terms energy: -77.833663 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -7.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -117.327687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.327687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.327687 (E_RNA) where: Base-Base interactions energy: -43.250 where: short stacking energy: -40.722 Base-Backbone interact. energy: -0.147 local terms energy: -73.930684 where: bonds (distance) C4'-P energy: -11.021 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -2.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -125.857492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.857492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.857492 (E_RNA) where: Base-Base interactions energy: -53.041 where: short stacking energy: -43.190 Base-Backbone interact. energy: -0.253 local terms energy: -72.563436 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -6.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -118.410889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.410889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.410889 (E_RNA) where: Base-Base interactions energy: -58.640 where: short stacking energy: -29.432 Base-Backbone interact. energy: 0.722 local terms energy: -60.492788 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: 3.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -394.180664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.180664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.180664 (E_RNA) where: Base-Base interactions energy: -272.144 where: short stacking energy: -123.184 Base-Backbone interact. energy: -0.087 local terms energy: -121.949892 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -35.587 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: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -385.663138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.663138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.663138 (E_RNA) where: Base-Base interactions energy: -254.816 where: short stacking energy: -117.159 Base-Backbone interact. energy: -0.332 local terms energy: -130.514658 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -37.392 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: 69 Temperature: 1.000000 Total energy: -371.374610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.374610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.374610 (E_RNA) where: Base-Base interactions energy: -252.221 where: short stacking energy: -110.957 Base-Backbone interact. energy: -0.100 local terms energy: -119.053487 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -35.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -334.071401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.071401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.071401 (E_RNA) where: Base-Base interactions energy: -226.157 where: short stacking energy: -87.099 Base-Backbone interact. energy: -0.103 local terms energy: -107.811409 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -28.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -338.494193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.494193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.494193 (E_RNA) where: Base-Base interactions energy: -239.704 where: short stacking energy: -91.435 Base-Backbone interact. energy: -0.217 local terms energy: -98.573227 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -30.345 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: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -237.805158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.805158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.805158 (E_RNA) where: Base-Base interactions energy: -158.527 where: short stacking energy: -71.026 Base-Backbone interact. energy: -0.215 local terms energy: -79.063033 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -10.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -211.998277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.998277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.998277 (E_RNA) where: Base-Base interactions energy: -127.455 where: short stacking energy: -64.567 Base-Backbone interact. energy: 0.182 local terms energy: -84.725296 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -18.861 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: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -135.077383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.077383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.077383 (E_RNA) where: Base-Base interactions energy: -45.088 where: short stacking energy: -40.653 Base-Backbone interact. energy: -0.387 local terms energy: -89.602788 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -12.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -112.893109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.893109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.893109 (E_RNA) where: Base-Base interactions energy: -33.483 where: short stacking energy: -25.130 Base-Backbone interact. energy: -0.101 local terms energy: -79.308661 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -1.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -102.379549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.379549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.379549 (E_RNA) where: Base-Base interactions energy: -33.093 where: short stacking energy: -31.212 Base-Backbone interact. energy: 0.457 local terms energy: -69.743258 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: 0.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -390.297124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.297124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.297124 (E_RNA) where: Base-Base interactions energy: -264.036 where: short stacking energy: -117.592 Base-Backbone interact. energy: 0.091 local terms energy: -126.352194 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -394.206425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.206425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.206425 (E_RNA) where: Base-Base interactions energy: -269.941 where: short stacking energy: -124.427 Base-Backbone interact. energy: -0.675 local terms energy: -123.590608 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -372.702561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.702561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.702561 (E_RNA) where: Base-Base interactions energy: -250.408 where: short stacking energy: -111.581 Base-Backbone interact. energy: -1.040 local terms energy: -121.255411 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -33.819 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: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -338.681308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.681308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.681308 (E_RNA) where: Base-Base interactions energy: -229.711 where: short stacking energy: -94.041 Base-Backbone interact. energy: -1.484 local terms energy: -107.486030 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -310.550097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.550097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.550097 (E_RNA) where: Base-Base interactions energy: -217.190 where: short stacking energy: -81.275 Base-Backbone interact. energy: 0.508 local terms energy: -93.867857 where: bonds (distance) C4'-P energy: -11.687 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -19.740 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: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -220.181448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.181448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.181448 (E_RNA) where: Base-Base interactions energy: -128.013 where: short stacking energy: -75.032 Base-Backbone interact. energy: -0.124 local terms energy: -92.044922 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -21.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -146.547775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.547775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.547775 (E_RNA) where: Base-Base interactions energy: -66.737 where: short stacking energy: -46.660 Base-Backbone interact. energy: 0.892 local terms energy: -80.702598 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -3.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -188.658186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.658186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.658186 (E_RNA) where: Base-Base interactions energy: -121.062 where: short stacking energy: -67.526 Base-Backbone interact. energy: 1.122 local terms energy: -68.718384 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -14.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -110.938293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.938293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.938293 (E_RNA) where: Base-Base interactions energy: -34.354 where: short stacking energy: -24.106 Base-Backbone interact. energy: -0.699 local terms energy: -75.885259 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -4.086 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: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -105.290597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.290597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.290597 (E_RNA) where: Base-Base interactions energy: -37.762 where: short stacking energy: -35.779 Base-Backbone interact. energy: -0.640 local terms energy: -66.888996 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: 1.400 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: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -392.867563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.867563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.867563 (E_RNA) where: Base-Base interactions energy: -266.399 where: short stacking energy: -120.550 Base-Backbone interact. energy: -0.004 local terms energy: -126.464362 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -386.924676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.924676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.924676 (E_RNA) where: Base-Base interactions energy: -260.502 where: short stacking energy: -121.294 Base-Backbone interact. energy: -0.791 local terms energy: -125.631295 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -379.911853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.911853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.911853 (E_RNA) where: Base-Base interactions energy: -253.913 where: short stacking energy: -115.177 Base-Backbone interact. energy: -0.126 local terms energy: -125.872218 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -343.066698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.066698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.066698 (E_RNA) where: Base-Base interactions energy: -246.176 where: short stacking energy: -102.542 Base-Backbone interact. energy: -0.008 local terms energy: -96.881895 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -28.924 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: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -332.862159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.862159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.862159 (E_RNA) where: Base-Base interactions energy: -218.615 where: short stacking energy: -93.212 Base-Backbone interact. energy: -0.965 local terms energy: -113.282060 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -32.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -202.053260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.053260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.053260 (E_RNA) where: Base-Base interactions energy: -118.272 where: short stacking energy: -67.566 Base-Backbone interact. energy: -0.232 local terms energy: -83.548629 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -12.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -139.036346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.036346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.036346 (E_RNA) where: Base-Base interactions energy: -58.718 where: short stacking energy: -51.983 Base-Backbone interact. energy: -1.410 local terms energy: -78.908822 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -6.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -123.760139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.760139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.760139 (E_RNA) where: Base-Base interactions energy: -38.952 where: short stacking energy: -39.152 Base-Backbone interact. energy: -0.021 local terms energy: -84.786438 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -7.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -130.758846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.758846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.758846 (E_RNA) where: Base-Base interactions energy: -60.554 where: short stacking energy: -33.703 Base-Backbone interact. energy: 0.327 local terms energy: -70.532078 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -9.396 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -1.822 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: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -102.964753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.964753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.964753 (E_RNA) where: Base-Base interactions energy: -33.820 where: short stacking energy: -31.922 Base-Backbone interact. energy: -0.417 local terms energy: -68.727832 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -390.436629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.436629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.436629 (E_RNA) where: Base-Base interactions energy: -272.919 where: short stacking energy: -118.966 Base-Backbone interact. energy: -0.368 local terms energy: -117.149659 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -387.297483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.297483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.297483 (E_RNA) where: Base-Base interactions energy: -267.936 where: short stacking energy: -120.739 Base-Backbone interact. energy: -0.067 local terms energy: -119.295301 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -373.437624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.437624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.437624 (E_RNA) where: Base-Base interactions energy: -259.742 where: short stacking energy: -111.178 Base-Backbone interact. energy: -0.284 local terms energy: -113.411085 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -18.229 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: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -340.178502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.178502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.178502 (E_RNA) where: Base-Base interactions energy: -236.718 where: short stacking energy: -96.434 Base-Backbone interact. energy: -0.787 local terms energy: -102.673546 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -26.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -213.647665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.647665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.647665 (E_RNA) where: Base-Base interactions energy: -136.336 where: short stacking energy: -54.730 Base-Backbone interact. energy: -1.220 local terms energy: -76.091525 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -6.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -291.990678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.990678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.990678 (E_RNA) where: Base-Base interactions energy: -194.939 where: short stacking energy: -77.493 Base-Backbone interact. energy: -0.417 local terms energy: -96.634768 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -23.300 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: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -146.004081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.004081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.004081 (E_RNA) where: Base-Base interactions energy: -55.453 where: short stacking energy: -51.691 Base-Backbone interact. energy: -0.120 local terms energy: -90.430833 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -12.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -120.013877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.013877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.013877 (E_RNA) where: Base-Base interactions energy: -46.159 where: short stacking energy: -41.062 Base-Backbone interact. energy: 1.317 local terms energy: -75.171837 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -1.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -105.940994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.940994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.940994 (E_RNA) where: Base-Base interactions energy: -38.621 where: short stacking energy: -34.184 Base-Backbone interact. energy: -1.328 local terms energy: -65.991889 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: 4.679 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: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -100.009586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.009586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.009586 (E_RNA) where: Base-Base interactions energy: -38.395 where: short stacking energy: -15.310 Base-Backbone interact. energy: -0.081 local terms energy: -61.533229 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -2.602 tors. eta vs tors. theta energy: 1.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -385.279413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.279413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.279413 (E_RNA) where: Base-Base interactions energy: -260.641 where: short stacking energy: -117.526 Base-Backbone interact. energy: -0.002 local terms energy: -124.637049 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -379.589760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.589760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.589760 (E_RNA) where: Base-Base interactions energy: -255.957 where: short stacking energy: -118.247 Base-Backbone interact. energy: -0.008 local terms energy: -123.625458 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -16.465 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: 3, replica: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -382.443968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.443968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.443968 (E_RNA) where: Base-Base interactions energy: -259.142 where: short stacking energy: -113.886 Base-Backbone interact. energy: 0.884 local terms energy: -124.185410 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -38.222 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: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -349.678307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.678307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.678307 (E_RNA) where: Base-Base interactions energy: -230.630 where: short stacking energy: -93.592 Base-Backbone interact. energy: -0.899 local terms energy: -118.149949 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -213.219010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.219010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.219010 (E_RNA) where: Base-Base interactions energy: -121.280 where: short stacking energy: -69.290 Base-Backbone interact. energy: -0.326 local terms energy: -91.612438 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -11.688 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: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -295.061654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.061654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.061654 (E_RNA) where: Base-Base interactions energy: -195.339 where: short stacking energy: -87.150 Base-Backbone interact. energy: -0.579 local terms energy: -99.143301 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -145.149127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.149127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.149127 (E_RNA) where: Base-Base interactions energy: -66.915 where: short stacking energy: -47.408 Base-Backbone interact. energy: 0.263 local terms energy: -78.496950 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -7.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -128.786835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.786835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.786835 (E_RNA) where: Base-Base interactions energy: -51.091 where: short stacking energy: -47.842 Base-Backbone interact. energy: -0.220 local terms energy: -77.475797 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -8.575 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: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -141.222667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.222667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.222667 (E_RNA) where: Base-Base interactions energy: -64.709 where: short stacking energy: -47.464 Base-Backbone interact. energy: -0.314 local terms energy: -76.199089 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -9.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -120.510559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.510559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.510559 (E_RNA) where: Base-Base interactions energy: -42.978 where: short stacking energy: -35.352 Base-Backbone interact. energy: -0.575 local terms energy: -76.957632 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -4.212 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: 74 Temperature: 0.900000 Total energy: -398.216232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.216232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.216232 (E_RNA) where: Base-Base interactions energy: -268.630 where: short stacking energy: -122.068 Base-Backbone interact. energy: -0.016 local terms energy: -129.570239 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -371.741435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.741435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.741435 (E_RNA) where: Base-Base interactions energy: -255.023 where: short stacking energy: -119.180 Base-Backbone interact. energy: -0.089 local terms energy: -116.629593 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -372.166542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.166542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.166542 (E_RNA) where: Base-Base interactions energy: -259.692 where: short stacking energy: -118.922 Base-Backbone interact. energy: -0.059 local terms energy: -112.415728 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -337.213993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.213993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.213993 (E_RNA) where: Base-Base interactions energy: -228.778 where: short stacking energy: -94.325 Base-Backbone interact. energy: -0.119 local terms energy: -108.317381 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -28.055 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: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -299.969261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.969261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.969261 (E_RNA) where: Base-Base interactions energy: -188.230 where: short stacking energy: -91.317 Base-Backbone interact. energy: -0.635 local terms energy: -111.103459 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -26.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -207.713468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.713468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.713468 (E_RNA) where: Base-Base interactions energy: -131.166 where: short stacking energy: -72.428 Base-Backbone interact. energy: -0.445 local terms energy: -76.102935 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -16.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -136.217462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.217462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.217462 (E_RNA) where: Base-Base interactions energy: -53.163 where: short stacking energy: -44.240 Base-Backbone interact. energy: -0.445 local terms energy: -82.609029 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -1.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -126.298488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.298488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.298488 (E_RNA) where: Base-Base interactions energy: -54.499 where: short stacking energy: -37.971 Base-Backbone interact. energy: 2.001 local terms energy: -73.799994 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -15.689 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -6.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -120.597614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.597614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.597614 (E_RNA) where: Base-Base interactions energy: -40.692 where: short stacking energy: -34.821 Base-Backbone interact. energy: -0.336 local terms energy: -79.569884 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -1.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -105.100951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.100951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.100951 (E_RNA) where: Base-Base interactions energy: -33.272 where: short stacking energy: -32.197 Base-Backbone interact. energy: -0.170 local terms energy: -71.658931 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: 0.625 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: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -390.303979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.303979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.303979 (E_RNA) where: Base-Base interactions energy: -269.409 where: short stacking energy: -118.350 Base-Backbone interact. energy: -0.077 local terms energy: -120.817975 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -13.736 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: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -386.131171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.131171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.131171 (E_RNA) where: Base-Base interactions energy: -265.117 where: short stacking energy: -113.736 Base-Backbone interact. energy: -0.017 local terms energy: -120.996898 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -371.977904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.977904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.977904 (E_RNA) where: Base-Base interactions energy: -248.859 where: short stacking energy: -113.144 Base-Backbone interact. energy: -0.642 local terms energy: -122.476741 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -337.324165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.324165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.324165 (E_RNA) where: Base-Base interactions energy: -229.903 where: short stacking energy: -88.340 Base-Backbone interact. energy: -0.742 local terms energy: -106.679067 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -21.677 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: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -317.334913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.334913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.334913 (E_RNA) where: Base-Base interactions energy: -216.197 where: short stacking energy: -91.259 Base-Backbone interact. energy: -0.385 local terms energy: -100.752984 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -145.712920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.712920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.712920 (E_RNA) where: Base-Base interactions energy: -61.575 where: short stacking energy: -58.133 Base-Backbone interact. energy: -0.083 local terms energy: -84.054475 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -15.239 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: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -188.435409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.435409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.435409 (E_RNA) where: Base-Base interactions energy: -99.221 where: short stacking energy: -55.373 Base-Backbone interact. energy: -0.162 local terms energy: -89.051786 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -17.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -126.149464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.149464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.149464 (E_RNA) where: Base-Base interactions energy: -50.260 where: short stacking energy: -48.779 Base-Backbone interact. energy: -0.084 local terms energy: -75.805050 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -10.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -107.612184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.612184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.612184 (E_RNA) where: Base-Base interactions energy: -41.120 where: short stacking energy: -40.880 Base-Backbone interact. energy: -0.380 local terms energy: -66.111476 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: 3.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -101.905060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.905060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.905060 (E_RNA) where: Base-Base interactions energy: -33.479 where: short stacking energy: -27.139 Base-Backbone interact. energy: 0.003 local terms energy: -68.428942 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -1.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -395.470708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.470708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.470708 (E_RNA) where: Base-Base interactions energy: -265.948 where: short stacking energy: -113.927 Base-Backbone interact. energy: -0.726 local terms energy: -128.796215 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -384.825900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.825900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.825900 (E_RNA) where: Base-Base interactions energy: -263.766 where: short stacking energy: -123.138 Base-Backbone interact. energy: -0.035 local terms energy: -121.024885 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -37.056 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: 76 Temperature: 1.000000 Total energy: -370.793200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.793200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.793200 (E_RNA) where: Base-Base interactions energy: -244.069 where: short stacking energy: -109.503 Base-Backbone interact. energy: -0.007 local terms energy: -126.717516 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -336.208028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.208028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.208028 (E_RNA) where: Base-Base interactions energy: -228.970 where: short stacking energy: -96.438 Base-Backbone interact. energy: 1.639 local terms energy: -108.876244 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -29.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -316.865237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.865237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.865237 (E_RNA) where: Base-Base interactions energy: -215.343 where: short stacking energy: -101.214 Base-Backbone interact. energy: -0.799 local terms energy: -100.722819 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -30.447 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: 3 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -143.964175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.964175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.964175 (E_RNA) where: Base-Base interactions energy: -69.870 where: short stacking energy: -46.394 Base-Backbone interact. energy: 0.019 local terms energy: -74.113455 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -3.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -164.836109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.836109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.836109 (E_RNA) where: Base-Base interactions energy: -88.213 where: short stacking energy: -47.703 Base-Backbone interact. energy: -0.285 local terms energy: -76.338111 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -4.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -176.746828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.746828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.746828 (E_RNA) where: Base-Base interactions energy: -92.194 where: short stacking energy: -51.681 Base-Backbone interact. energy: -0.474 local terms energy: -84.078125 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -7.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -116.733291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.733291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.733291 (E_RNA) where: Base-Base interactions energy: -42.586 where: short stacking energy: -32.238 Base-Backbone interact. energy: -0.283 local terms energy: -73.864659 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -4.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -110.731777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.731777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.731777 (E_RNA) where: Base-Base interactions energy: -39.247 where: short stacking energy: -36.224 Base-Backbone interact. energy: -0.567 local terms energy: -70.917916 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -7.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -389.624442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.624442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.624442 (E_RNA) where: Base-Base interactions energy: -264.339 where: short stacking energy: -124.765 Base-Backbone interact. energy: -0.153 local terms energy: -125.132318 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -20.563 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: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -390.970614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.970614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.970614 (E_RNA) where: Base-Base interactions energy: -262.621 where: short stacking energy: -120.964 Base-Backbone interact. energy: -0.298 local terms energy: -128.051580 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -377.179939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.179939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.179939 (E_RNA) where: Base-Base interactions energy: -251.923 where: short stacking energy: -118.010 Base-Backbone interact. energy: 0.866 local terms energy: -126.122470 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -322.157798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.157798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.157798 (E_RNA) where: Base-Base interactions energy: -217.952 where: short stacking energy: -84.591 Base-Backbone interact. energy: -0.371 local terms energy: -103.834779 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -24.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -288.637028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.637028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.637028 (E_RNA) where: Base-Base interactions energy: -182.886 where: short stacking energy: -79.224 Base-Backbone interact. energy: -1.038 local terms energy: -104.713040 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -21.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -179.465956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.465956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.465956 (E_RNA) where: Base-Base interactions energy: -103.828 where: short stacking energy: -56.756 Base-Backbone interact. energy: -0.207 local terms energy: -75.430350 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: -10.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -127.892509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.892509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.892509 (E_RNA) where: Base-Base interactions energy: -42.854 where: short stacking energy: -31.457 Base-Backbone interact. energy: -0.845 local terms energy: -84.193058 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -2.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -123.311215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.311215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.311215 (E_RNA) where: Base-Base interactions energy: -61.900 where: short stacking energy: -48.963 Base-Backbone interact. energy: 3.774 local terms energy: -65.185515 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -4.942 tors. eta vs tors. theta energy: -1.997 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: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -167.698058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.698058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.698058 (E_RNA) where: Base-Base interactions energy: -108.517 where: short stacking energy: -57.063 Base-Backbone interact. energy: -0.504 local terms energy: -58.677767 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -115.127658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.127658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.127658 (E_RNA) where: Base-Base interactions energy: -34.348 where: short stacking energy: -34.274 Base-Backbone interact. energy: 1.312 local terms energy: -82.091346 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -3.117 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: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -400.192410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.192410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.192410 (E_RNA) where: Base-Base interactions energy: -273.369 where: short stacking energy: -121.494 Base-Backbone interact. energy: -0.083 local terms energy: -126.740857 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -383.816138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.816138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.816138 (E_RNA) where: Base-Base interactions energy: -263.865 where: short stacking energy: -109.577 Base-Backbone interact. energy: 0.316 local terms energy: -120.266598 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -379.335915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.335915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.335915 (E_RNA) where: Base-Base interactions energy: -256.151 where: short stacking energy: -116.214 Base-Backbone interact. energy: 0.385 local terms energy: -123.570089 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -17.668 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: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -326.185067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.185067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.185067 (E_RNA) where: Base-Base interactions energy: -220.364 where: short stacking energy: -95.066 Base-Backbone interact. energy: -0.059 local terms energy: -105.762079 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -309.503018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.503018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.503018 (E_RNA) where: Base-Base interactions energy: -206.689 where: short stacking energy: -94.662 Base-Backbone interact. energy: -0.251 local terms energy: -102.563327 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -180.885293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.885293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.885293 (E_RNA) where: Base-Base interactions energy: -94.433 where: short stacking energy: -60.262 Base-Backbone interact. energy: -0.170 local terms energy: -86.282658 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -154.471232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.471232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.471232 (E_RNA) where: Base-Base interactions energy: -70.589 where: short stacking energy: -50.103 Base-Backbone interact. energy: -0.543 local terms energy: -83.339503 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -7.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -112.718244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.718244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.718244 (E_RNA) where: Base-Base interactions energy: -38.364 where: short stacking energy: -36.916 Base-Backbone interact. energy: -0.637 local terms energy: -73.717166 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -1.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -175.584439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.584439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.584439 (E_RNA) where: Base-Base interactions energy: -90.203 where: short stacking energy: -43.096 Base-Backbone interact. energy: -0.223 local terms energy: -85.158687 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -5.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -103.802832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.802832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.802832 (E_RNA) where: Base-Base interactions energy: -37.169 where: short stacking energy: -22.718 Base-Backbone interact. energy: 4.737 local terms energy: -71.370696 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -11.375 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -1.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -395.449045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.449045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.449045 (E_RNA) where: Base-Base interactions energy: -270.285 where: short stacking energy: -129.448 Base-Backbone interact. energy: -0.030 local terms energy: -125.133820 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -397.677616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.677616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.677616 (E_RNA) where: Base-Base interactions energy: -269.610 where: short stacking energy: -118.165 Base-Backbone interact. energy: -0.012 local terms energy: -128.055648 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -382.586182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.586182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.586182 (E_RNA) where: Base-Base interactions energy: -265.953 where: short stacking energy: -124.214 Base-Backbone interact. energy: -0.322 local terms energy: -116.311409 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -350.817984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.817984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.817984 (E_RNA) where: Base-Base interactions energy: -233.692 where: short stacking energy: -96.720 Base-Backbone interact. energy: 1.263 local terms energy: -118.388988 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -297.056356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.056356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.056356 (E_RNA) where: Base-Base interactions energy: -194.153 where: short stacking energy: -86.547 Base-Backbone interact. energy: 0.008 local terms energy: -102.910944 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -25.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -187.541637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.541637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.541637 (E_RNA) where: Base-Base interactions energy: -101.680 where: short stacking energy: -69.680 Base-Backbone interact. energy: -0.364 local terms energy: -85.497688 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -13.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -149.756126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.756126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.756126 (E_RNA) where: Base-Base interactions energy: -66.161 where: short stacking energy: -47.130 Base-Backbone interact. energy: -1.020 local terms energy: -82.574773 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -15.503 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: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -128.077913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.077913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.077913 (E_RNA) where: Base-Base interactions energy: -64.832 where: short stacking energy: -48.600 Base-Backbone interact. energy: 6.401 local terms energy: -69.647217 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -6.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -110.004557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.004557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.004557 (E_RNA) where: Base-Base interactions energy: -38.866 where: short stacking energy: -36.803 Base-Backbone interact. energy: -0.166 local terms energy: -70.972577 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -3.698 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: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -112.352155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.352155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.352155 (E_RNA) where: Base-Base interactions energy: -44.013 where: short stacking energy: -37.864 Base-Backbone interact. energy: -0.175 local terms energy: -68.164223 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: 1.126 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: 80 Temperature: 0.900000 Total energy: -385.734805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.734805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.734805 (E_RNA) where: Base-Base interactions energy: -264.530 where: short stacking energy: -108.671 Base-Backbone interact. energy: -0.013 local terms energy: -121.191071 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -30.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -388.495594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.495594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.495594 (E_RNA) where: Base-Base interactions energy: -259.916 where: short stacking energy: -114.138 Base-Backbone interact. energy: -0.157 local terms energy: -128.422267 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -358.664827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.664827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.664827 (E_RNA) where: Base-Base interactions energy: -245.040 where: short stacking energy: -106.752 Base-Backbone interact. energy: -0.019 local terms energy: -113.606267 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -325.819509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.819509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.819509 (E_RNA) where: Base-Base interactions energy: -224.731 where: short stacking energy: -80.635 Base-Backbone interact. energy: -1.213 local terms energy: -99.875545 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -25.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -319.941853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.941853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.941853 (E_RNA) where: Base-Base interactions energy: -217.154 where: short stacking energy: -96.934 Base-Backbone interact. energy: -0.316 local terms energy: -102.471355 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -28.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -164.623431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.623431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.623431 (E_RNA) where: Base-Base interactions energy: -84.962 where: short stacking energy: -46.717 Base-Backbone interact. energy: -0.636 local terms energy: -79.024998 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -13.589 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: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -134.839734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.839734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.839734 (E_RNA) where: Base-Base interactions energy: -65.500 where: short stacking energy: -56.930 Base-Backbone interact. energy: -0.839 local terms energy: -68.501521 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -9.957 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: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -122.231482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.231482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.231482 (E_RNA) where: Base-Base interactions energy: -50.033 where: short stacking energy: -42.972 Base-Backbone interact. energy: 0.362 local terms energy: -72.560698 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: 2.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -131.356338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.356338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.356338 (E_RNA) where: Base-Base interactions energy: -60.824 where: short stacking energy: -53.655 Base-Backbone interact. energy: -0.294 local terms energy: -70.238307 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -7.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -110.215489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.215489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.215489 (E_RNA) where: Base-Base interactions energy: -41.621 where: short stacking energy: -40.570 Base-Backbone interact. energy: -0.213 local terms energy: -68.380998 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -12.329 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -7.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -400.397285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.397285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.397285 (E_RNA) where: Base-Base interactions energy: -276.247 where: short stacking energy: -120.216 Base-Backbone interact. energy: -0.359 local terms energy: -123.790498 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -21.005 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: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -387.644046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.644046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.644046 (E_RNA) where: Base-Base interactions energy: -264.156 where: short stacking energy: -108.046 Base-Backbone interact. energy: -0.136 local terms energy: -123.352225 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -20.476 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: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -368.689663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.689663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.689663 (E_RNA) where: Base-Base interactions energy: -254.311 where: short stacking energy: -108.341 Base-Backbone interact. energy: 1.141 local terms energy: -115.519533 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -31.643 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: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -341.150587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.150587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.150587 (E_RNA) where: Base-Base interactions energy: -239.455 where: short stacking energy: -95.097 Base-Backbone interact. energy: -0.187 local terms energy: -101.509149 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -21.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -321.234524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.234524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.234524 (E_RNA) where: Base-Base interactions energy: -219.234 where: short stacking energy: -84.766 Base-Backbone interact. energy: -0.202 local terms energy: -101.798766 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -25.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -144.325087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.325087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.325087 (E_RNA) where: Base-Base interactions energy: -57.822 where: short stacking energy: -39.712 Base-Backbone interact. energy: -1.274 local terms energy: -85.229258 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -2.954 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: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -124.434005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.434005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.434005 (E_RNA) where: Base-Base interactions energy: -45.553 where: short stacking energy: -38.141 Base-Backbone interact. energy: -0.118 local terms energy: -78.762562 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -134.931822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.931822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.931822 (E_RNA) where: Base-Base interactions energy: -48.975 where: short stacking energy: -35.164 Base-Backbone interact. energy: -0.203 local terms energy: -85.754450 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -15.782 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: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -122.260502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.260502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.260502 (E_RNA) where: Base-Base interactions energy: -42.416 where: short stacking energy: -41.751 Base-Backbone interact. energy: -0.119 local terms energy: -79.725259 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -7.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -101.212086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.212086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.212086 (E_RNA) where: Base-Base interactions energy: -33.312 where: short stacking energy: -27.092 Base-Backbone interact. energy: -0.237 local terms energy: -67.662929 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -3.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -389.560819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.560819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.560819 (E_RNA) where: Base-Base interactions energy: -257.243 where: short stacking energy: -115.915 Base-Backbone interact. energy: -0.333 local terms energy: -131.984519 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -377.358625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.358625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.358625 (E_RNA) where: Base-Base interactions energy: -254.899 where: short stacking energy: -115.093 Base-Backbone interact. energy: -0.001 local terms energy: -122.458916 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -387.514031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.514031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.514031 (E_RNA) where: Base-Base interactions energy: -264.993 where: short stacking energy: -118.578 Base-Backbone interact. energy: -0.365 local terms energy: -122.156579 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -18.122 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: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -330.546207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.546207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.546207 (E_RNA) where: Base-Base interactions energy: -222.872 where: short stacking energy: -88.099 Base-Backbone interact. energy: -0.044 local terms energy: -107.630952 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -334.216216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.216216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.216216 (E_RNA) where: Base-Base interactions energy: -230.903 where: short stacking energy: -105.050 Base-Backbone interact. energy: 1.222 local terms energy: -104.535374 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -29.548 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: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -132.882805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.882805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.882805 (E_RNA) where: Base-Base interactions energy: -48.892 where: short stacking energy: -44.935 Base-Backbone interact. energy: -0.252 local terms energy: -83.738848 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -6.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -131.787978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.787978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.787978 (E_RNA) where: Base-Base interactions energy: -57.600 where: short stacking energy: -47.444 Base-Backbone interact. energy: -0.356 local terms energy: -73.832324 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -3.833 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: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -144.203318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.203318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.203318 (E_RNA) where: Base-Base interactions energy: -62.239 where: short stacking energy: -38.876 Base-Backbone interact. energy: 0.338 local terms energy: -82.302147 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -14.867 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: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -128.101987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.101987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.101987 (E_RNA) where: Base-Base interactions energy: -59.327 where: short stacking energy: -37.262 Base-Backbone interact. energy: -0.556 local terms energy: -68.218911 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -7.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -104.983559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.983559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.983559 (E_RNA) where: Base-Base interactions energy: -31.950 where: short stacking energy: -29.846 Base-Backbone interact. energy: -0.121 local terms energy: -72.912498 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -11.075 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -395.805987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.805987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.805987 (E_RNA) where: Base-Base interactions energy: -272.659 where: short stacking energy: -127.269 Base-Backbone interact. energy: -0.575 local terms energy: -122.571921 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -19.409 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: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -387.334382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.334382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.334382 (E_RNA) where: Base-Base interactions energy: -264.107 where: short stacking energy: -116.511 Base-Backbone interact. energy: -2.489 local terms energy: -120.739131 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -35.391 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: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -363.640767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.640767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.640767 (E_RNA) where: Base-Base interactions energy: -239.727 where: short stacking energy: -102.088 Base-Backbone interact. energy: -0.525 local terms energy: -123.387986 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -327.355653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.355653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.355653 (E_RNA) where: Base-Base interactions energy: -216.406 where: short stacking energy: -85.570 Base-Backbone interact. energy: -0.162 local terms energy: -110.787483 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -27.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -309.542483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.542483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.542483 (E_RNA) where: Base-Base interactions energy: -207.117 where: short stacking energy: -89.905 Base-Backbone interact. energy: -0.044 local terms energy: -102.381848 where: bonds (distance) C4'-P energy: -9.257 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -26.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -155.757421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.757421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.757421 (E_RNA) where: Base-Base interactions energy: -71.958 where: short stacking energy: -48.460 Base-Backbone interact. energy: -0.061 local terms energy: -83.738703 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -12.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -123.185576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.185576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.185576 (E_RNA) where: Base-Base interactions energy: -47.086 where: short stacking energy: -41.255 Base-Backbone interact. energy: -0.385 local terms energy: -75.713878 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -4.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -123.868167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.868167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.868167 (E_RNA) where: Base-Base interactions energy: -42.797 where: short stacking energy: -42.950 Base-Backbone interact. energy: -0.251 local terms energy: -80.820564 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -5.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -128.715257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.715257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.715257 (E_RNA) where: Base-Base interactions energy: -43.931 where: short stacking energy: -43.912 Base-Backbone interact. energy: -0.905 local terms energy: -83.878999 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -102.484284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.484284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.484284 (E_RNA) where: Base-Base interactions energy: -25.612 where: short stacking energy: -23.177 Base-Backbone interact. energy: -1.984 local terms energy: -74.888082 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: 3.759 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: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -391.387433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.387433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.387433 (E_RNA) where: Base-Base interactions energy: -268.366 where: short stacking energy: -116.438 Base-Backbone interact. energy: -0.003 local terms energy: -123.018131 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -377.322501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.322501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.322501 (E_RNA) where: Base-Base interactions energy: -251.900 where: short stacking energy: -110.579 Base-Backbone interact. energy: -0.588 local terms energy: -124.834927 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -390.985464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.985464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.985464 (E_RNA) where: Base-Base interactions energy: -268.803 where: short stacking energy: -117.648 Base-Backbone interact. energy: -0.087 local terms energy: -122.095561 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -341.336461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.336461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.336461 (E_RNA) where: Base-Base interactions energy: -233.441 where: short stacking energy: -93.140 Base-Backbone interact. energy: -0.556 local terms energy: -107.339188 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -318.745292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.745292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.745292 (E_RNA) where: Base-Base interactions energy: -212.499 where: short stacking energy: -85.691 Base-Backbone interact. energy: -0.213 local terms energy: -106.032661 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -24.603 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: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -145.013365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.013365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.013365 (E_RNA) where: Base-Base interactions energy: -62.048 where: short stacking energy: -62.048 Base-Backbone interact. energy: -0.112 local terms energy: -82.853196 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -12.766 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: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -144.258823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.258823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.258823 (E_RNA) where: Base-Base interactions energy: -61.882 where: short stacking energy: -49.435 Base-Backbone interact. energy: -0.444 local terms energy: -81.932668 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -10.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -112.942165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.942165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.942165 (E_RNA) where: Base-Base interactions energy: -51.549 where: short stacking energy: -43.839 Base-Backbone interact. energy: -0.280 local terms energy: -61.113526 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: 1.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -151.586363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.586363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.586363 (E_RNA) where: Base-Base interactions energy: -86.549 where: short stacking energy: -54.642 Base-Backbone interact. energy: -0.943 local terms energy: -64.095286 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -8.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -97.428149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.428149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.428149 (E_RNA) where: Base-Base interactions energy: -35.424 where: short stacking energy: -26.604 Base-Backbone interact. energy: -0.141 local terms energy: -61.863127 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: 5.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -394.469352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.469352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.469352 (E_RNA) where: Base-Base interactions energy: -271.910 where: short stacking energy: -125.383 Base-Backbone interact. energy: -0.649 local terms energy: -121.910213 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -36.429 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: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -390.418869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.418869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.418869 (E_RNA) where: Base-Base interactions energy: -262.787 where: short stacking energy: -124.421 Base-Backbone interact. energy: -0.791 local terms energy: -126.840117 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -374.297956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.297956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.297956 (E_RNA) where: Base-Base interactions energy: -257.711 where: short stacking energy: -120.332 Base-Backbone interact. energy: -0.008 local terms energy: -116.579403 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -340.325151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.325151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.325151 (E_RNA) where: Base-Base interactions energy: -221.445 where: short stacking energy: -91.928 Base-Backbone interact. energy: -0.017 local terms energy: -118.862413 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -327.882664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.882664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.882664 (E_RNA) where: Base-Base interactions energy: -224.335 where: short stacking energy: -90.592 Base-Backbone interact. energy: -1.317 local terms energy: -102.231266 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -28.274 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: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -146.955647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.955647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.955647 (E_RNA) where: Base-Base interactions energy: -66.351 where: short stacking energy: -36.030 Base-Backbone interact. energy: -0.800 local terms energy: -79.804366 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -1.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -140.270531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.270531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.270531 (E_RNA) where: Base-Base interactions energy: -56.037 where: short stacking energy: -46.062 Base-Backbone interact. energy: -0.197 local terms energy: -84.037302 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -5.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -160.012119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.012119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.012119 (E_RNA) where: Base-Base interactions energy: -90.121 where: short stacking energy: -42.887 Base-Backbone interact. energy: 0.137 local terms energy: -70.027472 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -2.926 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: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -118.842608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.842608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.842608 (E_RNA) where: Base-Base interactions energy: -44.386 where: short stacking energy: -30.638 Base-Backbone interact. energy: -0.430 local terms energy: -74.025938 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -12.463 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -10.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -106.402188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.402188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.402188 (E_RNA) where: Base-Base interactions energy: -42.940 where: short stacking energy: -37.778 Base-Backbone interact. energy: 1.315 local terms energy: -64.777448 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: 2.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -398.703101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.703101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.703101 (E_RNA) where: Base-Base interactions energy: -279.901 where: short stacking energy: -126.372 Base-Backbone interact. energy: -0.592 local terms energy: -118.210203 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -36.453 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: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -386.308970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.308970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.308970 (E_RNA) where: Base-Base interactions energy: -257.418 where: short stacking energy: -110.705 Base-Backbone interact. energy: -0.122 local terms energy: -128.769645 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -21.278 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: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -334.463940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.463940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.463940 (E_RNA) where: Base-Base interactions energy: -227.498 where: short stacking energy: -88.923 Base-Backbone interact. energy: -0.072 local terms energy: -106.894447 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -23.905 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: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -378.305143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.305143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.305143 (E_RNA) where: Base-Base interactions energy: -256.071 where: short stacking energy: -113.766 Base-Backbone interact. energy: -0.006 local terms energy: -122.228126 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -332.783922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.783922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.783922 (E_RNA) where: Base-Base interactions energy: -215.756 where: short stacking energy: -103.865 Base-Backbone interact. energy: -0.429 local terms energy: -116.599086 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -157.217370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.217370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.217370 (E_RNA) where: Base-Base interactions energy: -66.710 where: short stacking energy: -47.397 Base-Backbone interact. energy: 3.604 local terms energy: -94.110695 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -11.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -127.400099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.400099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.400099 (E_RNA) where: Base-Base interactions energy: -47.900 where: short stacking energy: -48.776 Base-Backbone interact. energy: -0.993 local terms energy: -78.507186 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -5.015 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: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -122.858626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.858626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.858626 (E_RNA) where: Base-Base interactions energy: -63.498 where: short stacking energy: -32.211 Base-Backbone interact. energy: -0.496 local terms energy: -58.864277 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -7.514 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: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -131.206238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.206238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.206238 (E_RNA) where: Base-Base interactions energy: -52.911 where: short stacking energy: -45.394 Base-Backbone interact. energy: -0.722 local terms energy: -77.572948 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -5.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -97.823136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.823136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.823136 (E_RNA) where: Base-Base interactions energy: -36.265 where: short stacking energy: -35.970 Base-Backbone interact. energy: -0.288 local terms energy: -61.270421 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -1.582 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: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -393.755671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.755671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.755671 (E_RNA) where: Base-Base interactions energy: -264.139 where: short stacking energy: -124.273 Base-Backbone interact. energy: -0.010 local terms energy: -129.606476 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -392.660020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.660020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.660020 (E_RNA) where: Base-Base interactions energy: -268.751 where: short stacking energy: -119.079 Base-Backbone interact. energy: -0.020 local terms energy: -123.889399 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -356.534885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.534885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.534885 (E_RNA) where: Base-Base interactions energy: -237.803 where: short stacking energy: -96.542 Base-Backbone interact. energy: -0.108 local terms energy: -118.623403 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -17.128 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: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -368.617601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.617601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.617601 (E_RNA) where: Base-Base interactions energy: -242.215 where: short stacking energy: -106.551 Base-Backbone interact. energy: -0.668 local terms energy: -125.735555 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -337.748010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.748010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.748010 (E_RNA) where: Base-Base interactions energy: -232.327 where: short stacking energy: -95.975 Base-Backbone interact. energy: -0.313 local terms energy: -105.107802 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -165.602901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.602901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.602901 (E_RNA) where: Base-Base interactions energy: -75.315 where: short stacking energy: -51.784 Base-Backbone interact. energy: 0.528 local terms energy: -90.815936 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -14.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -139.995818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.995818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.995818 (E_RNA) where: Base-Base interactions energy: -68.971 where: short stacking energy: -49.243 Base-Backbone interact. energy: 0.228 local terms energy: -71.252766 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -8.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -158.220600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.220600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.220600 (E_RNA) where: Base-Base interactions energy: -88.276 where: short stacking energy: -42.704 Base-Backbone interact. energy: 0.797 local terms energy: -70.741780 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -1.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -118.265973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.265973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.265973 (E_RNA) where: Base-Base interactions energy: -47.236 where: short stacking energy: -37.973 Base-Backbone interact. energy: -0.378 local terms energy: -70.651946 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: 0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -105.636122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.636122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.636122 (E_RNA) where: Base-Base interactions energy: -45.458 where: short stacking energy: -34.211 Base-Backbone interact. energy: -0.232 local terms energy: -59.945928 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -3.538 tors. eta vs tors. theta energy: -0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -391.851000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.851000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.851000 (E_RNA) where: Base-Base interactions energy: -267.602 where: short stacking energy: -119.031 Base-Backbone interact. energy: -0.097 local terms energy: -124.151712 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -35.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -384.775375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.775375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.775375 (E_RNA) where: Base-Base interactions energy: -269.140 where: short stacking energy: -123.817 Base-Backbone interact. energy: -0.137 local terms energy: -115.498388 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -16.206 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: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -376.793012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.793012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.793012 (E_RNA) where: Base-Base interactions energy: -256.971 where: short stacking energy: -119.037 Base-Backbone interact. energy: -0.243 local terms energy: -119.578989 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -346.703556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.703556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.703556 (E_RNA) where: Base-Base interactions energy: -229.104 where: short stacking energy: -104.053 Base-Backbone interact. energy: -0.751 local terms energy: -116.849154 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -328.520666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.520666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.520666 (E_RNA) where: Base-Base interactions energy: -224.002 where: short stacking energy: -97.434 Base-Backbone interact. energy: -0.004 local terms energy: -104.513893 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -30.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -138.314148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.314148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.314148 (E_RNA) where: Base-Base interactions energy: -53.326 where: short stacking energy: -45.524 Base-Backbone interact. energy: 0.280 local terms energy: -85.268481 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -5.844 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: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -203.655876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.655876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.655876 (E_RNA) where: Base-Base interactions energy: -124.631 where: short stacking energy: -59.086 Base-Backbone interact. energy: 0.046 local terms energy: -79.071147 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -11.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -129.419349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.419349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.419349 (E_RNA) where: Base-Base interactions energy: -54.050 where: short stacking energy: -47.943 Base-Backbone interact. energy: -0.290 local terms energy: -75.079141 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -11.046 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: 88 Temperature: 1.300000 Total energy: -118.605729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.605729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.605729 (E_RNA) where: Base-Base interactions energy: -32.209 where: short stacking energy: -28.814 Base-Backbone interact. energy: -2.039 local terms energy: -84.358059 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -5.684 tors. eta vs tors. theta energy: -10.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -102.661737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.661737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.661737 (E_RNA) where: Base-Base interactions energy: -33.002 where: short stacking energy: -33.002 Base-Backbone interact. energy: -0.347 local terms energy: -69.313510 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: 1.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -397.045169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.045169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.045169 (E_RNA) where: Base-Base interactions energy: -268.704 where: short stacking energy: -120.312 Base-Backbone interact. energy: -0.633 local terms energy: -127.708536 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -388.376935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.376935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.376935 (E_RNA) where: Base-Base interactions energy: -267.389 where: short stacking energy: -114.182 Base-Backbone interact. energy: -0.119 local terms energy: -120.868886 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -35.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -372.236495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.236495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.236495 (E_RNA) where: Base-Base interactions energy: -250.837 where: short stacking energy: -113.327 Base-Backbone interact. energy: -0.085 local terms energy: -121.314962 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -18.064 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: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -338.969912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.969912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.969912 (E_RNA) where: Base-Base interactions energy: -242.529 where: short stacking energy: -103.223 Base-Backbone interact. energy: -0.222 local terms energy: -96.219288 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -27.435 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: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -298.970251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.970251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.970251 (E_RNA) where: Base-Base interactions energy: -195.386 where: short stacking energy: -85.142 Base-Backbone interact. energy: -0.019 local terms energy: -103.564880 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -22.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -210.376083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.376083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.376083 (E_RNA) where: Base-Base interactions energy: -132.987 where: short stacking energy: -52.655 Base-Backbone interact. energy: -0.065 local terms energy: -77.324146 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -7.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -136.103451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.103451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.103451 (E_RNA) where: Base-Base interactions energy: -61.650 where: short stacking energy: -39.670 Base-Backbone interact. energy: -0.232 local terms energy: -74.221443 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -1.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -123.657711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.657711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.657711 (E_RNA) where: Base-Base interactions energy: -48.311 where: short stacking energy: -37.297 Base-Backbone interact. energy: -0.358 local terms energy: -74.988124 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -104.396268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.396268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.396268 (E_RNA) where: Base-Base interactions energy: -34.440 where: short stacking energy: -29.257 Base-Backbone interact. energy: 2.132 local terms energy: -72.088872 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: 1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -99.240702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.240702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.240702 (E_RNA) where: Base-Base interactions energy: -30.691 where: short stacking energy: -29.960 Base-Backbone interact. energy: -0.218 local terms energy: -68.331988 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -9.916 flat angles P-C4'-P energy: -14.524 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: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -398.491575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.491575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.491575 (E_RNA) where: Base-Base interactions energy: -272.595 where: short stacking energy: -128.112 Base-Backbone interact. energy: -0.019 local terms energy: -125.877458 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -389.822585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.822585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.822585 (E_RNA) where: Base-Base interactions energy: -266.884 where: short stacking energy: -114.331 Base-Backbone interact. energy: -0.002 local terms energy: -122.936970 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -374.207837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.207837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.207837 (E_RNA) where: Base-Base interactions energy: -257.526 where: short stacking energy: -120.592 Base-Backbone interact. energy: -0.001 local terms energy: -116.680304 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -342.569813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.569813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.569813 (E_RNA) where: Base-Base interactions energy: -239.741 where: short stacking energy: -104.100 Base-Backbone interact. energy: -0.099 local terms energy: -102.729711 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -27.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -331.649136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.649136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.649136 (E_RNA) where: Base-Base interactions energy: -215.037 where: short stacking energy: -103.180 Base-Backbone interact. energy: -1.370 local terms energy: -115.242151 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -192.963992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.963992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.963992 (E_RNA) where: Base-Base interactions energy: -112.222 where: short stacking energy: -60.255 Base-Backbone interact. energy: -0.112 local terms energy: -80.629586 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -10.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -129.014631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.014631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.014631 (E_RNA) where: Base-Base interactions energy: -56.305 where: short stacking energy: -48.907 Base-Backbone interact. energy: -0.252 local terms energy: -72.457413 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -7.720 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: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -137.092971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.092971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.092971 (E_RNA) where: Base-Base interactions energy: -43.037 where: short stacking energy: -37.419 Base-Backbone interact. energy: -2.734 local terms energy: -91.322149 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -116.218473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.218473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.218473 (E_RNA) where: Base-Base interactions energy: -45.760 where: short stacking energy: -37.698 Base-Backbone interact. energy: 1.139 local terms energy: -71.596973 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -6.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -116.682764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.682764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.682764 (E_RNA) where: Base-Base interactions energy: -46.822 where: short stacking energy: -41.782 Base-Backbone interact. energy: -0.799 local terms energy: -69.061198 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -6.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -387.851964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.851964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.851964 (E_RNA) where: Base-Base interactions energy: -269.095 where: short stacking energy: -122.053 Base-Backbone interact. energy: -0.183 local terms energy: -118.573754 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -36.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -385.925803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.925803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.925803 (E_RNA) where: Base-Base interactions energy: -263.548 where: short stacking energy: -118.745 Base-Backbone interact. energy: -1.632 local terms energy: -120.745637 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -367.884582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.884582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.884582 (E_RNA) where: Base-Base interactions energy: -250.318 where: short stacking energy: -107.354 Base-Backbone interact. energy: -0.001 local terms energy: -117.565071 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -332.108638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.108638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.108638 (E_RNA) where: Base-Base interactions energy: -220.052 where: short stacking energy: -93.715 Base-Backbone interact. energy: -0.472 local terms energy: -111.584491 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -29.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -337.796683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.796683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.796683 (E_RNA) where: Base-Base interactions energy: -233.143 where: short stacking energy: -104.489 Base-Backbone interact. energy: 0.657 local terms energy: -105.310205 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -223.290665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.290665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.290665 (E_RNA) where: Base-Base interactions energy: -146.200 where: short stacking energy: -65.040 Base-Backbone interact. energy: 0.625 local terms energy: -77.716072 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -12.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -166.816149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.816149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.816149 (E_RNA) where: Base-Base interactions energy: -86.786 where: short stacking energy: -60.844 Base-Backbone interact. energy: 1.230 local terms energy: -81.259994 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -6.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -120.612404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.612404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.612404 (E_RNA) where: Base-Base interactions energy: -53.994 where: short stacking energy: -39.187 Base-Backbone interact. energy: -0.172 local terms energy: -66.446394 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -10.221 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: 0.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -126.824468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.824468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.824468 (E_RNA) where: Base-Base interactions energy: -51.534 where: short stacking energy: -18.923 Base-Backbone interact. energy: 1.895 local terms energy: -77.185240 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: 4.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -109.335071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.335071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.335071 (E_RNA) where: Base-Base interactions energy: -41.052 where: short stacking energy: -23.618 Base-Backbone interact. energy: -0.466 local terms energy: -67.817053 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -7.187 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: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -390.949129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.949129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.949129 (E_RNA) where: Base-Base interactions energy: -279.813 where: short stacking energy: -121.745 Base-Backbone interact. energy: -0.270 local terms energy: -110.866231 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -397.347609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.347609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.347609 (E_RNA) where: Base-Base interactions energy: -267.430 where: short stacking energy: -116.251 Base-Backbone interact. energy: -0.019 local terms energy: -129.898723 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -376.505292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.505292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.505292 (E_RNA) where: Base-Base interactions energy: -260.250 where: short stacking energy: -114.176 Base-Backbone interact. energy: -0.795 local terms energy: -115.460327 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -334.576610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.576610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.576610 (E_RNA) where: Base-Base interactions energy: -224.371 where: short stacking energy: -83.048 Base-Backbone interact. energy: -0.183 local terms energy: -110.022319 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -27.846 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: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -336.285908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.285908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.285908 (E_RNA) where: Base-Base interactions energy: -228.753 where: short stacking energy: -99.316 Base-Backbone interact. energy: -0.004 local terms energy: -107.529076 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -30.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -267.744218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.744218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.744218 (E_RNA) where: Base-Base interactions energy: -173.751 where: short stacking energy: -64.826 Base-Backbone interact. energy: -1.367 local terms energy: -92.626108 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -16.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -141.218180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.218180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.218180 (E_RNA) where: Base-Base interactions energy: -63.303 where: short stacking energy: -38.641 Base-Backbone interact. energy: -0.522 local terms energy: -77.392829 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -9.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -117.512405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.512405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.512405 (E_RNA) where: Base-Base interactions energy: -57.480 where: short stacking energy: -35.201 Base-Backbone interact. energy: -0.578 local terms energy: -59.454641 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -3.892 tors. eta vs tors. theta energy: 3.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -122.901960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.901960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.901960 (E_RNA) where: Base-Base interactions energy: -44.068 where: short stacking energy: -32.349 Base-Backbone interact. energy: -0.201 local terms energy: -78.632561 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -5.471 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: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -104.924932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.924932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.924932 (E_RNA) where: Base-Base interactions energy: -38.814 where: short stacking energy: -24.947 Base-Backbone interact. energy: -0.538 local terms energy: -65.573205 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -5.775 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: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -398.643799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.643799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.643799 (E_RNA) where: Base-Base interactions energy: -282.954 where: short stacking energy: -126.668 Base-Backbone interact. energy: -0.312 local terms energy: -115.378197 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -32.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -380.799192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.799192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.799192 (E_RNA) where: Base-Base interactions energy: -262.568 where: short stacking energy: -118.118 Base-Backbone interact. energy: -0.004 local terms energy: -118.227916 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -362.930803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.930803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.930803 (E_RNA) where: Base-Base interactions energy: -245.176 where: short stacking energy: -111.878 Base-Backbone interact. energy: -0.001 local terms energy: -117.753259 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -30.920 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: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -348.308511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.308511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.308511 (E_RNA) where: Base-Base interactions energy: -233.721 where: short stacking energy: -102.743 Base-Backbone interact. energy: -0.017 local terms energy: -114.571285 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -33.103 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: 93 Temperature: 1.100000 Total energy: -322.693714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.693714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.693714 (E_RNA) where: Base-Base interactions energy: -215.201 where: short stacking energy: -81.361 Base-Backbone interact. energy: -0.292 local terms energy: -107.200908 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -296.359029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.359029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.359029 (E_RNA) where: Base-Base interactions energy: -179.928 where: short stacking energy: -83.179 Base-Backbone interact. energy: -0.454 local terms energy: -115.977229 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -135.987209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.987209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.987209 (E_RNA) where: Base-Base interactions energy: -54.566 where: short stacking energy: -47.894 Base-Backbone interact. energy: -0.154 local terms energy: -81.267529 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -7.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -126.891484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.891484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.891484 (E_RNA) where: Base-Base interactions energy: -56.375 where: short stacking energy: -42.671 Base-Backbone interact. energy: -0.582 local terms energy: -69.935158 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -12.141 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -4.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -123.331947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.331947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.331947 (E_RNA) where: Base-Base interactions energy: -54.382 where: short stacking energy: -37.081 Base-Backbone interact. energy: -0.420 local terms energy: -68.529864 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -116.885391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.885391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.885391 (E_RNA) where: Base-Base interactions energy: -52.470 where: short stacking energy: -27.398 Base-Backbone interact. energy: -0.964 local terms energy: -63.451887 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -8.911 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -2.250 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: 94 Temperature: 0.900000 Total energy: -388.055026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.055026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.055026 (E_RNA) where: Base-Base interactions energy: -262.498 where: short stacking energy: -108.495 Base-Backbone interact. energy: -0.254 local terms energy: -125.302382 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -377.111773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.111773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.111773 (E_RNA) where: Base-Base interactions energy: -251.897 where: short stacking energy: -111.218 Base-Backbone interact. energy: -1.954 local terms energy: -123.261715 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -374.193553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.193553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.193553 (E_RNA) where: Base-Base interactions energy: -248.699 where: short stacking energy: -115.244 Base-Backbone interact. energy: -0.655 local terms energy: -124.839098 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -337.843680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.843680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.843680 (E_RNA) where: Base-Base interactions energy: -223.538 where: short stacking energy: -86.307 Base-Backbone interact. energy: -0.013 local terms energy: -114.292960 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -28.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -294.526149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.526149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.526149 (E_RNA) where: Base-Base interactions energy: -184.125 where: short stacking energy: -76.466 Base-Backbone interact. energy: -0.707 local terms energy: -109.694248 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -20.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -296.999786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.999786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.999786 (E_RNA) where: Base-Base interactions energy: -195.735 where: short stacking energy: -90.255 Base-Backbone interact. energy: -0.109 local terms energy: -101.155198 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -28.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -133.259993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.259993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.259993 (E_RNA) where: Base-Base interactions energy: -65.453 where: short stacking energy: -34.826 Base-Backbone interact. energy: -0.306 local terms energy: -67.500835 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: 4.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -115.232884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.232884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.232884 (E_RNA) where: Base-Base interactions energy: -29.373 where: short stacking energy: -22.528 Base-Backbone interact. energy: -0.297 local terms energy: -85.563057 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -1.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -177.212924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.212924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.212924 (E_RNA) where: Base-Base interactions energy: -92.366 where: short stacking energy: -48.062 Base-Backbone interact. energy: 1.355 local terms energy: -86.201940 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -11.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -110.845580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.845580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.845580 (E_RNA) where: Base-Base interactions energy: -37.807 where: short stacking energy: -37.182 Base-Backbone interact. energy: -0.334 local terms energy: -72.704950 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -9.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -400.896732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.896732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.896732 (E_RNA) where: Base-Base interactions energy: -268.951 where: short stacking energy: -119.213 Base-Backbone interact. energy: -1.426 local terms energy: -130.518947 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -387.483579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.483579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.483579 (E_RNA) where: Base-Base interactions energy: -265.124 where: short stacking energy: -120.343 Base-Backbone interact. energy: 0.393 local terms energy: -122.752134 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -380.274496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.274496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.274496 (E_RNA) where: Base-Base interactions energy: -255.768 where: short stacking energy: -105.740 Base-Backbone interact. energy: -0.347 local terms energy: -124.158973 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -323.005810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.005810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.005810 (E_RNA) where: Base-Base interactions energy: -225.633 where: short stacking energy: -88.335 Base-Backbone interact. energy: -0.091 local terms energy: -97.282700 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -25.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -323.795284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.795284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.795284 (E_RNA) where: Base-Base interactions energy: -216.801 where: short stacking energy: -92.096 Base-Backbone interact. energy: 0.254 local terms energy: -107.247905 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -25.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -298.477956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.477956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.477956 (E_RNA) where: Base-Base interactions energy: -194.812 where: short stacking energy: -84.314 Base-Backbone interact. energy: -0.119 local terms energy: -103.546253 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -139.612870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.612870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.612870 (E_RNA) where: Base-Base interactions energy: -62.324 where: short stacking energy: -62.324 Base-Backbone interact. energy: -0.186 local terms energy: -77.103119 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -7.015 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: 95 Temperature: 1.250000 Total energy: -149.497784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.497784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.497784 (E_RNA) where: Base-Base interactions energy: -76.448 where: short stacking energy: -31.292 Base-Backbone interact. energy: -0.278 local terms energy: -72.771449 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -1.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -119.635741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.635741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.635741 (E_RNA) where: Base-Base interactions energy: -45.843 where: short stacking energy: -41.968 Base-Backbone interact. energy: -0.511 local terms energy: -73.281446 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -10.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -101.955139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.955139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.955139 (E_RNA) where: Base-Base interactions energy: -42.939 where: short stacking energy: -38.039 Base-Backbone interact. energy: -0.246 local terms energy: -58.769903 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -14.118 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -2.111 tors. eta vs tors. theta energy: -1.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -386.292148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.292148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.292148 (E_RNA) where: Base-Base interactions energy: -265.212 where: short stacking energy: -118.421 Base-Backbone interact. energy: -0.044 local terms energy: -121.035736 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -383.144950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.144950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.144950 (E_RNA) where: Base-Base interactions energy: -262.074 where: short stacking energy: -120.952 Base-Backbone interact. energy: -1.909 local terms energy: -119.162349 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -376.608673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.608673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.608673 (E_RNA) where: Base-Base interactions energy: -258.203 where: short stacking energy: -110.758 Base-Backbone interact. energy: -0.443 local terms energy: -117.963320 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -31.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -326.982188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.982188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.982188 (E_RNA) where: Base-Base interactions energy: -201.976 where: short stacking energy: -94.883 Base-Backbone interact. energy: -1.135 local terms energy: -123.870658 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -32.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -325.325730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.325730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.325730 (E_RNA) where: Base-Base interactions energy: -223.096 where: short stacking energy: -94.200 Base-Backbone interact. energy: 0.016 local terms energy: -102.245591 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -25.306 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: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -302.293842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.293842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.293842 (E_RNA) where: Base-Base interactions energy: -201.825 where: short stacking energy: -93.137 Base-Backbone interact. energy: -0.729 local terms energy: -99.739680 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -6.127 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -150.436400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.436400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.436400 (E_RNA) where: Base-Base interactions energy: -67.164 where: short stacking energy: -46.424 Base-Backbone interact. energy: -1.169 local terms energy: -82.103069 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -5.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -131.664084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.664084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.664084 (E_RNA) where: Base-Base interactions energy: -65.534 where: short stacking energy: -51.053 Base-Backbone interact. energy: -0.408 local terms energy: -65.722559 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -6.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -135.454171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.454171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.454171 (E_RNA) where: Base-Base interactions energy: -51.895 where: short stacking energy: -36.809 Base-Backbone interact. energy: -0.360 local terms energy: -83.199203 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -11.234 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -7.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -104.818468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.818468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.818468 (E_RNA) where: Base-Base interactions energy: -33.960 where: short stacking energy: -33.960 Base-Backbone interact. energy: 2.362 local terms energy: -73.221131 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -3.662 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: 97 Temperature: 0.900000 Total energy: -390.521997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.521997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.521997 (E_RNA) where: Base-Base interactions energy: -259.971 where: short stacking energy: -109.887 Base-Backbone interact. energy: -0.499 local terms energy: -130.052275 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -384.159792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.159792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.159792 (E_RNA) where: Base-Base interactions energy: -245.992 where: short stacking energy: -111.110 Base-Backbone interact. energy: -0.806 local terms energy: -137.361834 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -17.525 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: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -381.609629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.609629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.609629 (E_RNA) where: Base-Base interactions energy: -256.081 where: short stacking energy: -106.540 Base-Backbone interact. energy: 0.363 local terms energy: -125.891043 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -326.290877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.290877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.290877 (E_RNA) where: Base-Base interactions energy: -226.405 where: short stacking energy: -103.914 Base-Backbone interact. energy: 1.075 local terms energy: -100.960476 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -25.833 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: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -321.143679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.143679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.143679 (E_RNA) where: Base-Base interactions energy: -212.903 where: short stacking energy: -97.195 Base-Backbone interact. energy: -0.087 local terms energy: -108.153783 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -329.619076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.619076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.619076 (E_RNA) where: Base-Base interactions energy: -225.110 where: short stacking energy: -99.580 Base-Backbone interact. energy: -0.962 local terms energy: -103.547301 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -133.645818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.645818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.645818 (E_RNA) where: Base-Base interactions energy: -51.567 where: short stacking energy: -45.974 Base-Backbone interact. energy: 1.252 local terms energy: -83.330360 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -10.384 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: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -114.871212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.871212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.871212 (E_RNA) where: Base-Base interactions energy: -39.835 where: short stacking energy: -37.418 Base-Backbone interact. energy: -0.207 local terms energy: -74.828764 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -1.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -108.999157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.999157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.999157 (E_RNA) where: Base-Base interactions energy: -41.701 where: short stacking energy: -39.584 Base-Backbone interact. energy: 1.018 local terms energy: -68.315572 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -13.031 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: 97 Temperature: 1.350000 Total energy: -102.859882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.859882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.859882 (E_RNA) where: Base-Base interactions energy: -37.099 where: short stacking energy: -31.891 Base-Backbone interact. energy: 2.926 local terms energy: -68.687228 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -393.625309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.625309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.625309 (E_RNA) where: Base-Base interactions energy: -265.551 where: short stacking energy: -120.983 Base-Backbone interact. energy: -0.578 local terms energy: -127.496449 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -384.583095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.583095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.583095 (E_RNA) where: Base-Base interactions energy: -267.078 where: short stacking energy: -121.743 Base-Backbone interact. energy: -0.786 local terms energy: -116.718638 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -378.877542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.877542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.877542 (E_RNA) where: Base-Base interactions energy: -255.890 where: short stacking energy: -113.822 Base-Backbone interact. energy: -0.080 local terms energy: -122.907874 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -340.220537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.220537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.220537 (E_RNA) where: Base-Base interactions energy: -235.982 where: short stacking energy: -94.072 Base-Backbone interact. energy: -0.015 local terms energy: -104.223735 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -26.520 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: 98 Temperature: 1.100000 Total energy: -302.459933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.459933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.459933 (E_RNA) where: Base-Base interactions energy: -207.441 where: short stacking energy: -77.665 Base-Backbone interact. energy: 1.732 local terms energy: -96.750518 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -19.095 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: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -294.688519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.688519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.688519 (E_RNA) where: Base-Base interactions energy: -193.630 where: short stacking energy: -74.711 Base-Backbone interact. energy: -0.426 local terms energy: -100.632252 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -19.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -148.940232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.940232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.940232 (E_RNA) where: Base-Base interactions energy: -75.150 where: short stacking energy: -50.566 Base-Backbone interact. energy: -0.470 local terms energy: -73.319902 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -12.074 flat angles P-C4'-P energy: -15.454 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: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -125.741657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.741657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.741657 (E_RNA) where: Base-Base interactions energy: -47.520 where: short stacking energy: -34.725 Base-Backbone interact. energy: 1.387 local terms energy: -79.608518 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -9.549 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: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -122.020095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.020095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.020095 (E_RNA) where: Base-Base interactions energy: -46.057 where: short stacking energy: -45.454 Base-Backbone interact. energy: -0.327 local terms energy: -75.635973 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -7.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -104.109125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.109125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.109125 (E_RNA) where: Base-Base interactions energy: -33.243 where: short stacking energy: -30.361 Base-Backbone interact. energy: 0.223 local terms energy: -71.089553 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -6.182 tors. eta vs tors. theta energy: -1.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -393.850885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.850885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.850885 (E_RNA) where: Base-Base interactions energy: -269.515 where: short stacking energy: -121.322 Base-Backbone interact. energy: -0.016 local terms energy: -124.319923 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -382.695271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.695271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.695271 (E_RNA) where: Base-Base interactions energy: -266.947 where: short stacking energy: -114.394 Base-Backbone interact. energy: -0.601 local terms energy: -115.147272 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -381.048628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.048628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.048628 (E_RNA) where: Base-Base interactions energy: -257.488 where: short stacking energy: -114.683 Base-Backbone interact. energy: -0.002 local terms energy: -123.559115 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -32.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -300.497610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.497610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.497610 (E_RNA) where: Base-Base interactions energy: -205.824 where: short stacking energy: -84.094 Base-Backbone interact. energy: 1.956 local terms energy: -96.629171 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -22.190 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: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -301.577385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.577385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.577385 (E_RNA) where: Base-Base interactions energy: -196.571 where: short stacking energy: -81.422 Base-Backbone interact. energy: -0.086 local terms energy: -104.920918 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -27.076 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: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -267.103115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.103115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.103115 (E_RNA) where: Base-Base interactions energy: -168.509 where: short stacking energy: -72.748 Base-Backbone interact. energy: -0.395 local terms energy: -98.199933 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -16.070 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: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -140.711357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.711357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.711357 (E_RNA) where: Base-Base interactions energy: -60.419 where: short stacking energy: -50.364 Base-Backbone interact. energy: -0.648 local terms energy: -79.644999 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -18.049 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: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -124.988763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.988763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.988763 (E_RNA) where: Base-Base interactions energy: -49.992 where: short stacking energy: -32.961 Base-Backbone interact. energy: -0.977 local terms energy: -74.019529 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -3.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -114.185376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.185376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.185376 (E_RNA) where: Base-Base interactions energy: -40.351 where: short stacking energy: -35.142 Base-Backbone interact. energy: -1.020 local terms energy: -72.814686 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -1.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -110.934356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.934356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.934356 (E_RNA) where: Base-Base interactions energy: -41.310 where: short stacking energy: -24.160 Base-Backbone interact. energy: -0.364 local terms energy: -69.259614 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -3.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -382.904232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.904232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.904232 (E_RNA) where: Base-Base interactions energy: -258.780 where: short stacking energy: -115.485 Base-Backbone interact. energy: -0.058 local terms energy: -124.066131 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -32.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -379.789018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.789018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.789018 (E_RNA) where: Base-Base interactions energy: -261.759 where: short stacking energy: -117.805 Base-Backbone interact. energy: -1.116 local terms energy: -116.914042 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -388.459874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.459874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.459874 (E_RNA) where: Base-Base interactions energy: -264.694 where: short stacking energy: -123.870 Base-Backbone interact. energy: -0.944 local terms energy: -122.822764 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -325.168263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.168263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.168263 (E_RNA) where: Base-Base interactions energy: -210.235 where: short stacking energy: -96.417 Base-Backbone interact. energy: -0.922 local terms energy: -114.011053 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -28.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -338.130191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.130191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.130191 (E_RNA) where: Base-Base interactions energy: -231.271 where: short stacking energy: -96.406 Base-Backbone interact. energy: 0.509 local terms energy: -107.368141 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -270.055036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.055036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.055036 (E_RNA) where: Base-Base interactions energy: -171.324 where: short stacking energy: -78.813 Base-Backbone interact. energy: -0.417 local terms energy: -98.314249 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -13.785 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: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -168.037591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.037591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.037591 (E_RNA) where: Base-Base interactions energy: -83.069 where: short stacking energy: -63.750 Base-Backbone interact. energy: -0.369 local terms energy: -84.600170 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -15.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -122.189427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.189427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.189427 (E_RNA) where: Base-Base interactions energy: -38.833 where: short stacking energy: -25.218 Base-Backbone interact. energy: -0.567 local terms energy: -82.789903 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -16.839 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: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -113.636365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.636365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.636365 (E_RNA) where: Base-Base interactions energy: -36.214 where: short stacking energy: -30.985 Base-Backbone interact. energy: -1.096 local terms energy: -76.325882 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: 4.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -115.776274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.776274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.776274 (E_RNA) where: Base-Base interactions energy: -50.510 where: short stacking energy: -50.510 Base-Backbone interact. energy: 0.614 local terms energy: -65.880855 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -15.211 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -4.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -394.770384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.770384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.770384 (E_RNA) where: Base-Base interactions energy: -262.414 where: short stacking energy: -118.571 Base-Backbone interact. energy: -0.616 local terms energy: -131.740754 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -385.388309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.388309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.388309 (E_RNA) where: Base-Base interactions energy: -263.964 where: short stacking energy: -116.762 Base-Backbone interact. energy: -0.028 local terms energy: -121.395642 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -387.184547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.184547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.184547 (E_RNA) where: Base-Base interactions energy: -261.327 where: short stacking energy: -118.948 Base-Backbone interact. energy: -0.742 local terms energy: -125.114974 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -34.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -332.102508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.102508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.102508 (E_RNA) where: Base-Base interactions energy: -230.259 where: short stacking energy: -97.087 Base-Backbone interact. energy: -0.426 local terms energy: -101.417645 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -23.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -309.432936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.432936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.432936 (E_RNA) where: Base-Base interactions energy: -213.548 where: short stacking energy: -93.227 Base-Backbone interact. energy: -0.085 local terms energy: -95.800064 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -282.219454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.219454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.219454 (E_RNA) where: Base-Base interactions energy: -188.205 where: short stacking energy: -75.031 Base-Backbone interact. energy: -0.581 local terms energy: -93.432935 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -141.324320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.324320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.324320 (E_RNA) where: Base-Base interactions energy: -64.540 where: short stacking energy: -36.910 Base-Backbone interact. energy: 0.414 local terms energy: -77.198301 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -128.389526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.389526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.389526 (E_RNA) where: Base-Base interactions energy: -45.691 where: short stacking energy: -36.591 Base-Backbone interact. energy: -0.353 local terms energy: -82.346115 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -15.260 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: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -114.135310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.135310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.135310 (E_RNA) where: Base-Base interactions energy: -37.564 where: short stacking energy: -32.685 Base-Backbone interact. energy: -0.891 local terms energy: -75.680251 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -4.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -99.862282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.862282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.862282 (E_RNA) where: Base-Base interactions energy: -34.380 where: short stacking energy: -25.490 Base-Backbone interact. energy: -1.205 local terms energy: -64.276644 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: 4.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -398.787538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.787538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.787538 (E_RNA) where: Base-Base interactions energy: -266.096 where: short stacking energy: -121.895 Base-Backbone interact. energy: -0.002 local terms energy: -132.689128 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -39.474 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: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -392.711962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.711962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.711962 (E_RNA) where: Base-Base interactions energy: -264.463 where: short stacking energy: -119.957 Base-Backbone interact. energy: -1.562 local terms energy: -126.686917 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -36.979 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: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -342.742779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.742779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.742779 (E_RNA) where: Base-Base interactions energy: -232.353 where: short stacking energy: -99.408 Base-Backbone interact. energy: -0.088 local terms energy: -110.301857 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -11.141 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: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -357.550301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.550301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.550301 (E_RNA) where: Base-Base interactions energy: -246.112 where: short stacking energy: -108.336 Base-Backbone interact. energy: -0.001 local terms energy: -111.437385 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -315.528354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.528354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.528354 (E_RNA) where: Base-Base interactions energy: -207.747 where: short stacking energy: -92.510 Base-Backbone interact. energy: -0.039 local terms energy: -107.742305 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -17.486 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: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -262.630732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.630732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.630732 (E_RNA) where: Base-Base interactions energy: -184.409 where: short stacking energy: -78.389 Base-Backbone interact. energy: -0.095 local terms energy: -78.126860 where: bonds (distance) C4'-P energy: -10.176 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -129.910656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.910656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.910656 (E_RNA) where: Base-Base interactions energy: -54.205 where: short stacking energy: -44.352 Base-Backbone interact. energy: -0.212 local terms energy: -75.493572 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -12.672 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: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -120.175759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.175759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.175759 (E_RNA) where: Base-Base interactions energy: -37.261 where: short stacking energy: -33.792 Base-Backbone interact. energy: -0.385 local terms energy: -82.529671 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -3.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -113.812591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.812591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.812591 (E_RNA) where: Base-Base interactions energy: -49.318 where: short stacking energy: -47.170 Base-Backbone interact. energy: -0.195 local terms energy: -64.300062 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -7.203 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -107.483960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.483960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.483960 (E_RNA) where: Base-Base interactions energy: -33.061 where: short stacking energy: -32.463 Base-Backbone interact. energy: -0.329 local terms energy: -74.094085 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -8.897 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: 0.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -389.951080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.951080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.951080 (E_RNA) where: Base-Base interactions energy: -265.536 where: short stacking energy: -118.284 Base-Backbone interact. energy: -0.026 local terms energy: -124.388499 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -387.764522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.764522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.764522 (E_RNA) where: Base-Base interactions energy: -264.964 where: short stacking energy: -123.365 Base-Backbone interact. energy: -0.648 local terms energy: -122.152812 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -357.933987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.933987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.933987 (E_RNA) where: Base-Base interactions energy: -241.901 where: short stacking energy: -103.886 Base-Backbone interact. energy: -1.099 local terms energy: -114.934091 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -360.290888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.290888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.290888 (E_RNA) where: Base-Base interactions energy: -245.650 where: short stacking energy: -104.076 Base-Backbone interact. energy: -0.663 local terms energy: -113.978153 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -322.734800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.734800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.734800 (E_RNA) where: Base-Base interactions energy: -214.658 where: short stacking energy: -95.696 Base-Backbone interact. energy: -0.633 local terms energy: -107.443666 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -15.054 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: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -283.015180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.015180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.015180 (E_RNA) where: Base-Base interactions energy: -182.491 where: short stacking energy: -76.815 Base-Backbone interact. energy: -0.807 local terms energy: -99.717150 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -11.852 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: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -127.668187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.668187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.668187 (E_RNA) where: Base-Base interactions energy: -46.731 where: short stacking energy: -43.343 Base-Backbone interact. energy: -0.171 local terms energy: -80.766313 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -3.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -120.863987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.863987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.863987 (E_RNA) where: Base-Base interactions energy: -36.665 where: short stacking energy: -36.665 Base-Backbone interact. energy: -0.173 local terms energy: -84.025976 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -1.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -111.049452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.049452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.049452 (E_RNA) where: Base-Base interactions energy: -44.668 where: short stacking energy: -26.740 Base-Backbone interact. energy: -0.850 local terms energy: -65.530965 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: 6.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -111.505655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.505655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.505655 (E_RNA) where: Base-Base interactions energy: -47.482 where: short stacking energy: -45.912 Base-Backbone interact. energy: 4.258 local terms energy: -68.281545 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -396.541031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.541031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.541031 (E_RNA) where: Base-Base interactions energy: -270.250 where: short stacking energy: -120.838 Base-Backbone interact. energy: -0.000 local terms energy: -126.290301 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -380.861003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.861003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.861003 (E_RNA) where: Base-Base interactions energy: -257.609 where: short stacking energy: -115.644 Base-Backbone interact. energy: -0.001 local terms energy: -123.250855 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -33.607 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: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -373.303898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.303898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.303898 (E_RNA) where: Base-Base interactions energy: -250.965 where: short stacking energy: -114.312 Base-Backbone interact. energy: -0.064 local terms energy: -122.274011 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -351.735873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.735873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.735873 (E_RNA) where: Base-Base interactions energy: -244.992 where: short stacking energy: -106.497 Base-Backbone interact. energy: -0.383 local terms energy: -106.360997 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -312.169570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.169570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.169570 (E_RNA) where: Base-Base interactions energy: -202.313 where: short stacking energy: -84.222 Base-Backbone interact. energy: -0.807 local terms energy: -109.049636 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -21.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -303.545195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.545195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.545195 (E_RNA) where: Base-Base interactions energy: -200.387 where: short stacking energy: -80.200 Base-Backbone interact. energy: -0.250 local terms energy: -102.908261 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -26.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -148.983424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.983424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.983424 (E_RNA) where: Base-Base interactions energy: -73.044 where: short stacking energy: -41.813 Base-Backbone interact. energy: -0.138 local terms energy: -75.801433 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -6.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -118.656513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.656513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.656513 (E_RNA) where: Base-Base interactions energy: -44.073 where: short stacking energy: -44.073 Base-Backbone interact. energy: -0.312 local terms energy: -74.271887 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -4.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -117.592808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.592808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.592808 (E_RNA) where: Base-Base interactions energy: -49.438 where: short stacking energy: -44.113 Base-Backbone interact. energy: 0.227 local terms energy: -68.381837 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -11.957 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -1.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -113.857355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.857355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.857355 (E_RNA) where: Base-Base interactions energy: -40.111 where: short stacking energy: -39.299 Base-Backbone interact. energy: -0.273 local terms energy: -73.473048 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -5.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -395.329637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.329637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.329637 (E_RNA) where: Base-Base interactions energy: -266.957 where: short stacking energy: -122.397 Base-Backbone interact. energy: -0.051 local terms energy: -128.320885 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -38.817 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: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -387.480348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.480348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.480348 (E_RNA) where: Base-Base interactions energy: -264.415 where: short stacking energy: -118.176 Base-Backbone interact. energy: -0.017 local terms energy: -123.048563 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -383.500390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.500390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.500390 (E_RNA) where: Base-Base interactions energy: -260.905 where: short stacking energy: -122.117 Base-Backbone interact. energy: -1.356 local terms energy: -121.238729 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -336.092691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.092691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.092691 (E_RNA) where: Base-Base interactions energy: -223.796 where: short stacking energy: -95.886 Base-Backbone interact. energy: -0.189 local terms energy: -112.107768 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -28.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -333.110418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.110418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.110418 (E_RNA) where: Base-Base interactions energy: -223.752 where: short stacking energy: -90.995 Base-Backbone interact. energy: -1.388 local terms energy: -107.970220 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -28.468 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: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -294.106245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.106245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.106245 (E_RNA) where: Base-Base interactions energy: -193.873 where: short stacking energy: -84.133 Base-Backbone interact. energy: 0.252 local terms energy: -100.485650 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -15.116 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: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -135.381253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.381253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.381253 (E_RNA) where: Base-Base interactions energy: -54.563 where: short stacking energy: -33.762 Base-Backbone interact. energy: 0.612 local terms energy: -81.430146 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -11.786 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: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -146.034604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.034604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.034604 (E_RNA) where: Base-Base interactions energy: -72.026 where: short stacking energy: -47.389 Base-Backbone interact. energy: -0.228 local terms energy: -73.780524 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -11.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -116.472075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.472075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.472075 (E_RNA) where: Base-Base interactions energy: -34.066 where: short stacking energy: -34.066 Base-Backbone interact. energy: 0.662 local terms energy: -83.068174 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -10.656 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -7.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -117.224560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.224560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.224560 (E_RNA) where: Base-Base interactions energy: -45.642 where: short stacking energy: -37.015 Base-Backbone interact. energy: -0.430 local terms energy: -71.152834 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -8.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -410.116072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.116072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.116072 (E_RNA) where: Base-Base interactions energy: -269.396 where: short stacking energy: -121.937 Base-Backbone interact. energy: -3.090 local terms energy: -137.630168 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -39.757 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: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -381.778772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.778772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.778772 (E_RNA) where: Base-Base interactions energy: -266.042 where: short stacking energy: -116.963 Base-Backbone interact. energy: -0.801 local terms energy: -114.935629 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -377.432876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.432876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.432876 (E_RNA) where: Base-Base interactions energy: -252.473 where: short stacking energy: -114.712 Base-Backbone interact. energy: -0.028 local terms energy: -124.931966 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -17.331 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: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -341.779764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.779764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.779764 (E_RNA) where: Base-Base interactions energy: -236.150 where: short stacking energy: -92.945 Base-Backbone interact. energy: -0.029 local terms energy: -105.601151 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -28.899 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: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -331.160226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.160226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.160226 (E_RNA) where: Base-Base interactions energy: -224.421 where: short stacking energy: -105.208 Base-Backbone interact. energy: -0.824 local terms energy: -105.915965 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -31.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -288.572100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.572100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.572100 (E_RNA) where: Base-Base interactions energy: -191.645 where: short stacking energy: -77.862 Base-Backbone interact. energy: -0.136 local terms energy: -96.790476 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -21.668 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: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -122.890978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.890978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.890978 (E_RNA) where: Base-Base interactions energy: -47.989 where: short stacking energy: -30.299 Base-Backbone interact. energy: -0.538 local terms energy: -74.363728 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -2.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -122.128952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.128952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.128952 (E_RNA) where: Base-Base interactions energy: -52.797 where: short stacking energy: -46.092 Base-Backbone interact. energy: 0.717 local terms energy: -70.049115 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -4.820 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: 106 Temperature: 1.300000 Total energy: -130.213290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.213290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.213290 (E_RNA) where: Base-Base interactions energy: -53.139 where: short stacking energy: -41.873 Base-Backbone interact. energy: -0.260 local terms energy: -76.814823 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -3.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -99.958102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.958102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.958102 (E_RNA) where: Base-Base interactions energy: -30.937 where: short stacking energy: -30.143 Base-Backbone interact. energy: 0.724 local terms energy: -69.744438 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: 0.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -387.388655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.388655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.388655 (E_RNA) where: Base-Base interactions energy: -260.998 where: short stacking energy: -119.731 Base-Backbone interact. energy: -0.094 local terms energy: -126.296599 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -384.148215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.148215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.148215 (E_RNA) where: Base-Base interactions energy: -263.088 where: short stacking energy: -118.203 Base-Backbone interact. energy: -0.603 local terms energy: -120.457366 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -373.631744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.631744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.631744 (E_RNA) where: Base-Base interactions energy: -244.994 where: short stacking energy: -110.713 Base-Backbone interact. energy: -0.165 local terms energy: -128.473258 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -345.819640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.819640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.819640 (E_RNA) where: Base-Base interactions energy: -237.309 where: short stacking energy: -104.106 Base-Backbone interact. energy: -0.028 local terms energy: -108.483229 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -320.673561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.673561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.673561 (E_RNA) where: Base-Base interactions energy: -212.709 where: short stacking energy: -82.816 Base-Backbone interact. energy: -0.734 local terms energy: -107.230637 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -14.342 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: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -280.319007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.319007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.319007 (E_RNA) where: Base-Base interactions energy: -185.433 where: short stacking energy: -87.247 Base-Backbone interact. energy: 1.753 local terms energy: -96.639577 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -23.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -139.507143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.507143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.507143 (E_RNA) where: Base-Base interactions energy: -65.870 where: short stacking energy: -46.456 Base-Backbone interact. energy: -0.420 local terms energy: -73.217445 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -10.276 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: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -105.420387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.420387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.420387 (E_RNA) where: Base-Base interactions energy: -43.868 where: short stacking energy: -34.050 Base-Backbone interact. energy: 0.608 local terms energy: -62.160921 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: 1.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -124.996751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.996751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.996751 (E_RNA) where: Base-Base interactions energy: -49.340 where: short stacking energy: -28.644 Base-Backbone interact. energy: -0.182 local terms energy: -75.474757 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -117.497437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.497437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.497437 (E_RNA) where: Base-Base interactions energy: -45.713 where: short stacking energy: -43.820 Base-Backbone interact. energy: 0.178 local terms energy: -71.962250 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -4.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -386.673898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.673898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.673898 (E_RNA) where: Base-Base interactions energy: -263.036 where: short stacking energy: -116.521 Base-Backbone interact. energy: -1.073 local terms energy: -122.564960 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -387.014465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.014465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.014465 (E_RNA) where: Base-Base interactions energy: -271.794 where: short stacking energy: -119.803 Base-Backbone interact. energy: -0.394 local terms energy: -114.826128 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -14.509 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: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -379.211478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.211478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.211478 (E_RNA) where: Base-Base interactions energy: -255.899 where: short stacking energy: -113.138 Base-Backbone interact. energy: 0.102 local terms energy: -123.414541 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -333.633211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.633211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.633211 (E_RNA) where: Base-Base interactions energy: -221.318 where: short stacking energy: -82.267 Base-Backbone interact. energy: -0.110 local terms energy: -112.205261 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -29.489 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: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -296.144600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.144600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.144600 (E_RNA) where: Base-Base interactions energy: -205.313 where: short stacking energy: -88.166 Base-Backbone interact. energy: 0.464 local terms energy: -91.295418 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -22.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -276.083505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.083505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.083505 (E_RNA) where: Base-Base interactions energy: -177.837 where: short stacking energy: -78.548 Base-Backbone interact. energy: 0.751 local terms energy: -98.997068 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -24.869 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: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -132.370266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.370266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.370266 (E_RNA) where: Base-Base interactions energy: -45.100 where: short stacking energy: -33.836 Base-Backbone interact. energy: -0.497 local terms energy: -86.773370 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -6.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -133.088712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.088712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.088712 (E_RNA) where: Base-Base interactions energy: -60.882 where: short stacking energy: -44.497 Base-Backbone interact. energy: 0.438 local terms energy: -72.644737 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: 0.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -109.788438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.788438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.788438 (E_RNA) where: Base-Base interactions energy: -42.980 where: short stacking energy: -30.093 Base-Backbone interact. energy: -0.234 local terms energy: -66.573920 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: 1.393 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: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -114.047806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.047806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.047806 (E_RNA) where: Base-Base interactions energy: -43.696 where: short stacking energy: -37.750 Base-Backbone interact. energy: 1.513 local terms energy: -71.865017 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -0.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -399.161653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.161653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.161653 (E_RNA) where: Base-Base interactions energy: -276.604 where: short stacking energy: -126.028 Base-Backbone interact. energy: -0.739 local terms energy: -121.818369 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -19.071 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: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -388.558014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.558014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.558014 (E_RNA) where: Base-Base interactions energy: -263.905 where: short stacking energy: -123.906 Base-Backbone interact. energy: -0.006 local terms energy: -124.647502 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -368.250114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.250114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.250114 (E_RNA) where: Base-Base interactions energy: -253.873 where: short stacking energy: -113.524 Base-Backbone interact. energy: -0.042 local terms energy: -114.335277 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -33.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -332.203964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.203964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.203964 (E_RNA) where: Base-Base interactions energy: -224.058 where: short stacking energy: -98.253 Base-Backbone interact. energy: -0.044 local terms energy: -108.101916 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -9.285 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: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -315.711568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.711568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.711568 (E_RNA) where: Base-Base interactions energy: -209.222 where: short stacking energy: -95.454 Base-Backbone interact. energy: -0.096 local terms energy: -106.393642 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -29.203 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: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -278.886323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.886323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.886323 (E_RNA) where: Base-Base interactions energy: -181.134 where: short stacking energy: -68.563 Base-Backbone interact. energy: 0.335 local terms energy: -98.087331 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -15.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -124.882876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.882876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.882876 (E_RNA) where: Base-Base interactions energy: -50.535 where: short stacking energy: -45.760 Base-Backbone interact. energy: -0.338 local terms energy: -74.009885 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -2.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -120.920873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.920873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.920873 (E_RNA) where: Base-Base interactions energy: -49.510 where: short stacking energy: -39.965 Base-Backbone interact. energy: 2.016 local terms energy: -73.426327 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: 3.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -151.007346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.007346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.007346 (E_RNA) where: Base-Base interactions energy: -84.157 where: short stacking energy: -46.235 Base-Backbone interact. energy: -0.655 local terms energy: -66.195575 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: 3.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -113.859933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.859933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.859933 (E_RNA) where: Base-Base interactions energy: -43.187 where: short stacking energy: -36.413 Base-Backbone interact. energy: -1.085 local terms energy: -69.587940 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -4.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -392.336270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.336270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.336270 (E_RNA) where: Base-Base interactions energy: -266.776 where: short stacking energy: -125.122 Base-Backbone interact. energy: -0.668 local terms energy: -124.891620 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -18.543 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: 2, replica: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -378.758487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.758487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.758487 (E_RNA) where: Base-Base interactions energy: -259.566 where: short stacking energy: -113.378 Base-Backbone interact. energy: -0.002 local terms energy: -119.190714 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -377.933375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.933375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.933375 (E_RNA) where: Base-Base interactions energy: -253.782 where: short stacking energy: -118.754 Base-Backbone interact. energy: -0.037 local terms energy: -124.114125 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -334.107344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.107344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.107344 (E_RNA) where: Base-Base interactions energy: -223.753 where: short stacking energy: -90.830 Base-Backbone interact. energy: -0.750 local terms energy: -109.604977 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -301.444289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.444289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.444289 (E_RNA) where: Base-Base interactions energy: -200.952 where: short stacking energy: -88.027 Base-Backbone interact. energy: -0.407 local terms energy: -100.085633 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -23.684 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: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -258.931168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.931168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.931168 (E_RNA) where: Base-Base interactions energy: -159.679 where: short stacking energy: -73.994 Base-Backbone interact. energy: -0.532 local terms energy: -98.720264 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -21.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -127.778956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.778956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.778956 (E_RNA) where: Base-Base interactions energy: -51.566 where: short stacking energy: -42.537 Base-Backbone interact. energy: -0.724 local terms energy: -75.488845 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -4.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -111.657805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.657805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.657805 (E_RNA) where: Base-Base interactions energy: -49.519 where: short stacking energy: -31.373 Base-Backbone interact. energy: -0.342 local terms energy: -61.796247 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: 1.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -183.420934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.420934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.420934 (E_RNA) where: Base-Base interactions energy: -110.370 where: short stacking energy: -55.893 Base-Backbone interact. energy: -0.014 local terms energy: -73.037380 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -5.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -109.175327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.175327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.175327 (E_RNA) where: Base-Base interactions energy: -36.902 where: short stacking energy: -35.962 Base-Backbone interact. energy: -0.947 local terms energy: -71.326103 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: 1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -394.310476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.310476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.310476 (E_RNA) where: Base-Base interactions energy: -272.838 where: short stacking energy: -122.025 Base-Backbone interact. energy: -0.004 local terms energy: -121.468184 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -30.650 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: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -388.179886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.179886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.179886 (E_RNA) where: Base-Base interactions energy: -256.772 where: short stacking energy: -121.275 Base-Backbone interact. energy: 0.458 local terms energy: -131.865987 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -38.835 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: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -371.897255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.897255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.897255 (E_RNA) where: Base-Base interactions energy: -252.683 where: short stacking energy: -109.784 Base-Backbone interact. energy: 0.012 local terms energy: -119.226012 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -30.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -333.435633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.435633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.435633 (E_RNA) where: Base-Base interactions energy: -217.009 where: short stacking energy: -99.718 Base-Backbone interact. energy: -0.304 local terms energy: -116.122691 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -355.336004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.336004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.336004 (E_RNA) where: Base-Base interactions energy: -240.365 where: short stacking energy: -98.328 Base-Backbone interact. energy: 0.580 local terms energy: -115.551610 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -29.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -248.426183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.426183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.426183 (E_RNA) where: Base-Base interactions energy: -155.183 where: short stacking energy: -70.115 Base-Backbone interact. energy: -2.061 local terms energy: -91.182873 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -19.310 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: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -132.197736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.197736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.197736 (E_RNA) where: Base-Base interactions energy: -63.685 where: short stacking energy: -42.037 Base-Backbone interact. energy: -0.262 local terms energy: -68.251010 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: 0.636 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: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -213.192527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.192527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.192527 (E_RNA) where: Base-Base interactions energy: -128.145 where: short stacking energy: -61.922 Base-Backbone interact. energy: -0.308 local terms energy: -84.739033 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -15.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -106.720110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.720110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.720110 (E_RNA) where: Base-Base interactions energy: -35.525 where: short stacking energy: -35.525 Base-Backbone interact. energy: 0.060 local terms energy: -71.255092 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: 0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -103.264014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.264014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.264014 (E_RNA) where: Base-Base interactions energy: -50.899 where: short stacking energy: -23.445 Base-Backbone interact. energy: 1.118 local terms energy: -53.483586 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -3.963 tors. eta vs tors. theta energy: 6.606 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: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -400.780121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.780121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.780121 (E_RNA) where: Base-Base interactions energy: -271.217 where: short stacking energy: -124.295 Base-Backbone interact. energy: -0.510 local terms energy: -129.052657 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -390.076359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.076359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.076359 (E_RNA) where: Base-Base interactions energy: -269.899 where: short stacking energy: -118.383 Base-Backbone interact. energy: 1.226 local terms energy: -121.403278 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -329.457157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.457157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.457157 (E_RNA) where: Base-Base interactions energy: -226.542 where: short stacking energy: -96.272 Base-Backbone interact. energy: -0.325 local terms energy: -102.590281 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -28.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -377.746472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.746472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.746472 (E_RNA) where: Base-Base interactions energy: -255.232 where: short stacking energy: -119.602 Base-Backbone interact. energy: -0.634 local terms energy: -121.880823 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -332.026026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.026026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.026026 (E_RNA) where: Base-Base interactions energy: -231.841 where: short stacking energy: -94.355 Base-Backbone interact. energy: -0.898 local terms energy: -99.287282 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -30.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -226.057204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.057204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.057204 (E_RNA) where: Base-Base interactions energy: -134.726 where: short stacking energy: -60.462 Base-Backbone interact. energy: -0.260 local terms energy: -91.071586 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -14.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -224.478203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.478203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.478203 (E_RNA) where: Base-Base interactions energy: -136.780 where: short stacking energy: -60.729 Base-Backbone interact. energy: -0.262 local terms energy: -87.435961 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -11.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -137.349286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.349286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.349286 (E_RNA) where: Base-Base interactions energy: -57.387 where: short stacking energy: -44.841 Base-Backbone interact. energy: -1.432 local terms energy: -78.529421 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -10.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -108.702703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.702703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.702703 (E_RNA) where: Base-Base interactions energy: -41.351 where: short stacking energy: -28.837 Base-Backbone interact. energy: -0.744 local terms energy: -66.607218 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: 1.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -110.186415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.186415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.186415 (E_RNA) where: Base-Base interactions energy: -34.606 where: short stacking energy: -19.515 Base-Backbone interact. energy: -0.315 local terms energy: -75.265681 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -0.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -398.035475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.035475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.035475 (E_RNA) where: Base-Base interactions energy: -266.587 where: short stacking energy: -120.117 Base-Backbone interact. energy: -0.011 local terms energy: -131.438048 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -348.490154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.490154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.490154 (E_RNA) where: Base-Base interactions energy: -230.468 where: short stacking energy: -92.477 Base-Backbone interact. energy: -0.278 local terms energy: -117.744266 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -380.893672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.893672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.893672 (E_RNA) where: Base-Base interactions energy: -254.042 where: short stacking energy: -116.546 Base-Backbone interact. energy: -1.841 local terms energy: -125.011008 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -372.604109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.604109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.604109 (E_RNA) where: Base-Base interactions energy: -250.449 where: short stacking energy: -109.831 Base-Backbone interact. energy: -0.087 local terms energy: -122.068319 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -33.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -344.635909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.635909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.635909 (E_RNA) where: Base-Base interactions energy: -235.806 where: short stacking energy: -87.693 Base-Backbone interact. energy: -0.873 local terms energy: -107.957281 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -29.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -266.354608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.354608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.354608 (E_RNA) where: Base-Base interactions energy: -175.164 where: short stacking energy: -71.678 Base-Backbone interact. energy: 0.977 local terms energy: -92.166765 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -15.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -232.844160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.844160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.844160 (E_RNA) where: Base-Base interactions energy: -144.120 where: short stacking energy: -76.350 Base-Backbone interact. energy: -0.029 local terms energy: -88.695005 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -14.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -111.353432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.353432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.353432 (E_RNA) where: Base-Base interactions energy: -26.865 where: short stacking energy: -22.429 Base-Backbone interact. energy: -0.052 local terms energy: -84.436109 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: 0.253 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: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -110.524931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.524931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.524931 (E_RNA) where: Base-Base interactions energy: -40.600 where: short stacking energy: -40.600 Base-Backbone interact. energy: -0.309 local terms energy: -69.615933 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -13.988 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: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -108.426827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.426827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.426827 (E_RNA) where: Base-Base interactions energy: -40.043 where: short stacking energy: -32.104 Base-Backbone interact. energy: 0.413 local terms energy: -68.797457 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -4.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -401.223486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.223486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.223486 (E_RNA) where: Base-Base interactions energy: -272.098 where: short stacking energy: -123.340 Base-Backbone interact. energy: -0.498 local terms energy: -128.627647 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -17.905 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: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -349.928954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.928954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.928954 (E_RNA) where: Base-Base interactions energy: -243.964 where: short stacking energy: -98.240 Base-Backbone interact. energy: -0.115 local terms energy: -105.850220 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -366.124231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.124231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.124231 (E_RNA) where: Base-Base interactions energy: -239.367 where: short stacking energy: -111.844 Base-Backbone interact. energy: -0.686 local terms energy: -126.070735 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -18.471 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: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -370.763079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.763079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.763079 (E_RNA) where: Base-Base interactions energy: -250.458 where: short stacking energy: -105.600 Base-Backbone interact. energy: -1.523 local terms energy: -118.782064 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -348.647759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.647759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.647759 (E_RNA) where: Base-Base interactions energy: -237.390 where: short stacking energy: -97.678 Base-Backbone interact. energy: -0.856 local terms energy: -110.401480 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -258.306631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.306631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.306631 (E_RNA) where: Base-Base interactions energy: -157.170 where: short stacking energy: -77.604 Base-Backbone interact. energy: -0.014 local terms energy: -101.122922 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -241.096864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.096864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.096864 (E_RNA) where: Base-Base interactions energy: -155.382 where: short stacking energy: -62.810 Base-Backbone interact. energy: -0.832 local terms energy: -84.882935 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -10.288 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: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -118.950796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.950796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.950796 (E_RNA) where: Base-Base interactions energy: -48.484 where: short stacking energy: -48.484 Base-Backbone interact. energy: -0.101 local terms energy: -70.365892 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -2.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -108.841919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.841919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.841919 (E_RNA) where: Base-Base interactions energy: -49.044 where: short stacking energy: -40.937 Base-Backbone interact. energy: -0.555 local terms energy: -59.242801 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: 3.761 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: 114 Temperature: 1.350000 Total energy: -115.287577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.287577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.287577 (E_RNA) where: Base-Base interactions energy: -41.072 where: short stacking energy: -29.207 Base-Backbone interact. energy: -0.071 local terms energy: -74.144122 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -12.749 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: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -392.520512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.520512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.520512 (E_RNA) where: Base-Base interactions energy: -260.447 where: short stacking energy: -127.067 Base-Backbone interact. energy: -0.012 local terms energy: -132.061127 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -381.179828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.179828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.179828 (E_RNA) where: Base-Base interactions energy: -260.638 where: short stacking energy: -120.215 Base-Backbone interact. energy: -0.009 local terms energy: -120.533366 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -348.923488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.923488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.923488 (E_RNA) where: Base-Base interactions energy: -239.838 where: short stacking energy: -98.655 Base-Backbone interact. energy: -0.636 local terms energy: -108.449713 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -29.516 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: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -366.229107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.229107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.229107 (E_RNA) where: Base-Base interactions energy: -249.440 where: short stacking energy: -113.252 Base-Backbone interact. energy: -0.393 local terms energy: -116.396709 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -32.948 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: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -339.684196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.684196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.684196 (E_RNA) where: Base-Base interactions energy: -227.019 where: short stacking energy: -99.482 Base-Backbone interact. energy: -0.086 local terms energy: -112.578653 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -250.614636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.614636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.614636 (E_RNA) where: Base-Base interactions energy: -160.387 where: short stacking energy: -83.094 Base-Backbone interact. energy: -0.959 local terms energy: -89.268270 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -16.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -295.573813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.573813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.573813 (E_RNA) where: Base-Base interactions energy: -183.984 where: short stacking energy: -85.807 Base-Backbone interact. energy: -0.436 local terms energy: -111.153837 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -25.659 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: 115 Temperature: 1.250000 Total energy: -146.078774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.078774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.078774 (E_RNA) where: Base-Base interactions energy: -81.307 where: short stacking energy: -35.739 Base-Backbone interact. energy: -0.611 local terms energy: -64.161003 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: 2.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -116.265442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.265442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.265442 (E_RNA) where: Base-Base interactions energy: -37.502 where: short stacking energy: -34.807 Base-Backbone interact. energy: 0.613 local terms energy: -79.376209 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -5.691 tors. eta vs tors. theta energy: -7.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -106.565185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.565185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.565185 (E_RNA) where: Base-Base interactions energy: -36.890 where: short stacking energy: -34.895 Base-Backbone interact. energy: -0.455 local terms energy: -69.220799 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -1.869 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: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -391.759133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.759133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.759133 (E_RNA) where: Base-Base interactions energy: -266.726 where: short stacking energy: -114.288 Base-Backbone interact. energy: -0.026 local terms energy: -125.006746 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -34.495 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: 116 Temperature: 0.950000 Total energy: -372.306981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.306981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.306981 (E_RNA) where: Base-Base interactions energy: -251.414 where: short stacking energy: -113.823 Base-Backbone interact. energy: -0.292 local terms energy: -120.600719 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -378.742985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.742985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.742985 (E_RNA) where: Base-Base interactions energy: -254.683 where: short stacking energy: -113.173 Base-Backbone interact. energy: -1.849 local terms energy: -122.210716 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -338.290598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.290598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.290598 (E_RNA) where: Base-Base interactions energy: -227.847 where: short stacking energy: -96.926 Base-Backbone interact. energy: -0.004 local terms energy: -110.439572 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -29.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -338.596296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.596296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.596296 (E_RNA) where: Base-Base interactions energy: -236.561 where: short stacking energy: -99.873 Base-Backbone interact. energy: -0.081 local terms energy: -101.954220 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -25.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -262.765323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.765323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.765323 (E_RNA) where: Base-Base interactions energy: -174.861 where: short stacking energy: -82.306 Base-Backbone interact. energy: -0.481 local terms energy: -87.423156 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -18.638 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: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -274.734592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.734592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.734592 (E_RNA) where: Base-Base interactions energy: -181.830 where: short stacking energy: -74.900 Base-Backbone interact. energy: -1.042 local terms energy: -91.862637 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -121.932746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.932746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.932746 (E_RNA) where: Base-Base interactions energy: -48.276 where: short stacking energy: -45.094 Base-Backbone interact. energy: -0.157 local terms energy: -73.499829 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -12.695 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -11.373 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: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -120.724407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.724407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.724407 (E_RNA) where: Base-Base interactions energy: -40.003 where: short stacking energy: -38.910 Base-Backbone interact. energy: -0.139 local terms energy: -80.582380 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -5.033 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: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -105.732278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.732278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.732278 (E_RNA) where: Base-Base interactions energy: -31.548 where: short stacking energy: -28.912 Base-Backbone interact. energy: -0.294 local terms energy: -73.890074 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -2.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -394.083855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.083855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.083855 (E_RNA) where: Base-Base interactions energy: -264.675 where: short stacking energy: -122.367 Base-Backbone interact. energy: -0.005 local terms energy: -129.403935 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -21.639 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -379.033496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.033496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.033496 (E_RNA) where: Base-Base interactions energy: -256.158 where: short stacking energy: -113.203 Base-Backbone interact. energy: -0.628 local terms energy: -122.247816 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -386.406442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.406442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.406442 (E_RNA) where: Base-Base interactions energy: -263.162 where: short stacking energy: -119.729 Base-Backbone interact. energy: -0.001 local terms energy: -123.242845 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -37.011 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: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -347.741941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.741941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.741941 (E_RNA) where: Base-Base interactions energy: -239.589 where: short stacking energy: -96.461 Base-Backbone interact. energy: -0.274 local terms energy: -107.879190 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -27.922 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: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -286.852137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.852137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.852137 (E_RNA) where: Base-Base interactions energy: -175.339 where: short stacking energy: -75.953 Base-Backbone interact. energy: -0.820 local terms energy: -110.692462 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -24.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -283.781093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.781093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.781093 (E_RNA) where: Base-Base interactions energy: -191.416 where: short stacking energy: -79.518 Base-Backbone interact. energy: -1.420 local terms energy: -90.944825 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -21.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -288.926312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.926312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.926312 (E_RNA) where: Base-Base interactions energy: -203.174 where: short stacking energy: -98.344 Base-Backbone interact. energy: -0.953 local terms energy: -84.799444 where: bonds (distance) C4'-P energy: -10.755 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -9.123 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: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -126.337045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.337045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.337045 (E_RNA) where: Base-Base interactions energy: -53.015 where: short stacking energy: -34.877 Base-Backbone interact. energy: 0.612 local terms energy: -73.933615 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: 0.074 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: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -130.011830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.011830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.011830 (E_RNA) where: Base-Base interactions energy: -52.766 where: short stacking energy: -50.941 Base-Backbone interact. energy: -0.509 local terms energy: -76.737697 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -10.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -119.688684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.688684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.688684 (E_RNA) where: Base-Base interactions energy: -50.912 where: short stacking energy: -40.429 Base-Backbone interact. energy: 0.007 local terms energy: -68.783626 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -4.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -392.187723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.187723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.187723 (E_RNA) where: Base-Base interactions energy: -262.022 where: short stacking energy: -115.698 Base-Backbone interact. energy: -0.231 local terms energy: -129.934453 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -389.262320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.262320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.262320 (E_RNA) where: Base-Base interactions energy: -265.387 where: short stacking energy: -121.633 Base-Backbone interact. energy: -0.259 local terms energy: -123.615448 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -35.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -380.404918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.404918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.404918 (E_RNA) where: Base-Base interactions energy: -252.343 where: short stacking energy: -116.617 Base-Backbone interact. energy: -0.792 local terms energy: -127.269497 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -344.687267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.687267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.687267 (E_RNA) where: Base-Base interactions energy: -224.547 where: short stacking energy: -101.486 Base-Backbone interact. energy: -0.009 local terms energy: -120.131195 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -30.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -315.046404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.046404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.046404 (E_RNA) where: Base-Base interactions energy: -202.067 where: short stacking energy: -88.627 Base-Backbone interact. energy: -1.227 local terms energy: -111.751836 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -315.770465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.770465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.770465 (E_RNA) where: Base-Base interactions energy: -198.034 where: short stacking energy: -96.017 Base-Backbone interact. energy: -0.266 local terms energy: -117.470518 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -30.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -313.180123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.180123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.180123 (E_RNA) where: Base-Base interactions energy: -203.575 where: short stacking energy: -90.396 Base-Backbone interact. energy: -2.036 local terms energy: -107.569348 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -23.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -114.810946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.810946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.810946 (E_RNA) where: Base-Base interactions energy: -39.751 where: short stacking energy: -39.608 Base-Backbone interact. energy: -0.239 local terms energy: -74.820953 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -15.557 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: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -124.936590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.936590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.936590 (E_RNA) where: Base-Base interactions energy: -49.885 where: short stacking energy: -48.363 Base-Backbone interact. energy: 1.360 local terms energy: -76.411382 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -7.395 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: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -114.596677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.596677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.596677 (E_RNA) where: Base-Base interactions energy: -39.232 where: short stacking energy: -35.671 Base-Backbone interact. energy: -0.201 local terms energy: -75.163161 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: 1.813 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: 119 Temperature: 0.900000 Total energy: -394.461120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.461120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.461120 (E_RNA) where: Base-Base interactions energy: -266.515 where: short stacking energy: -118.769 Base-Backbone interact. energy: -0.910 local terms energy: -127.036741 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -389.692583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.692583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.692583 (E_RNA) where: Base-Base interactions energy: -266.898 where: short stacking energy: -125.944 Base-Backbone interact. energy: -0.027 local terms energy: -122.767098 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -377.586621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.586621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.586621 (E_RNA) where: Base-Base interactions energy: -259.055 where: short stacking energy: -114.562 Base-Backbone interact. energy: -1.224 local terms energy: -117.307624 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -348.899229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.899229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.899229 (E_RNA) where: Base-Base interactions energy: -235.141 where: short stacking energy: -104.048 Base-Backbone interact. energy: -0.105 local terms energy: -113.652932 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -12.920 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: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -312.199275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.199275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.199275 (E_RNA) where: Base-Base interactions energy: -207.687 where: short stacking energy: -86.844 Base-Backbone interact. energy: -0.773 local terms energy: -103.739508 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -311.534672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.534672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.534672 (E_RNA) where: Base-Base interactions energy: -211.441 where: short stacking energy: -93.879 Base-Backbone interact. energy: -0.074 local terms energy: -100.019036 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -16.792 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: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -306.626986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.626986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.626986 (E_RNA) where: Base-Base interactions energy: -202.028 where: short stacking energy: -86.515 Base-Backbone interact. energy: -0.032 local terms energy: -104.566587 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -124.676908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.676908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.676908 (E_RNA) where: Base-Base interactions energy: -57.090 where: short stacking energy: -45.130 Base-Backbone interact. energy: 1.140 local terms energy: -68.726758 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -8.684 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -7.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -108.016096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.016096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.016096 (E_RNA) where: Base-Base interactions energy: -39.314 where: short stacking energy: -27.725 Base-Backbone interact. energy: -0.789 local terms energy: -67.913078 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -9.747 tors. eta vs tors. theta energy: -3.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -109.800137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.800137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.800137 (E_RNA) where: Base-Base interactions energy: -35.449 where: short stacking energy: -27.905 Base-Backbone interact. energy: -0.172 local terms energy: -74.179045 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -1.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -390.714777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.714777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.714777 (E_RNA) where: Base-Base interactions energy: -261.875 where: short stacking energy: -118.988 Base-Backbone interact. energy: -0.618 local terms energy: -128.222168 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -377.854705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.854705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.854705 (E_RNA) where: Base-Base interactions energy: -257.100 where: short stacking energy: -116.690 Base-Backbone interact. energy: 1.305 local terms energy: -122.059826 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -378.213599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.213599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.213599 (E_RNA) where: Base-Base interactions energy: -259.831 where: short stacking energy: -119.278 Base-Backbone interact. energy: -0.310 local terms energy: -118.073280 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -15.996 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: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -338.928685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.928685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.928685 (E_RNA) where: Base-Base interactions energy: -238.198 where: short stacking energy: -90.035 Base-Backbone interact. energy: -0.531 local terms energy: -100.199732 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -26.205 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: 120 Temperature: 1.100000 Total energy: -327.869997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.869997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.869997 (E_RNA) where: Base-Base interactions energy: -216.993 where: short stacking energy: -100.491 Base-Backbone interact. energy: -1.174 local terms energy: -109.703393 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -302.968647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.968647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.968647 (E_RNA) where: Base-Base interactions energy: -195.631 where: short stacking energy: -82.458 Base-Backbone interact. energy: 0.198 local terms energy: -107.535426 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -26.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -274.011408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.011408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.011408 (E_RNA) where: Base-Base interactions energy: -176.276 where: short stacking energy: -74.451 Base-Backbone interact. energy: -0.363 local terms energy: -97.371876 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -22.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -131.347092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.347092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.347092 (E_RNA) where: Base-Base interactions energy: -53.627 where: short stacking energy: -48.745 Base-Backbone interact. energy: -0.509 local terms energy: -77.211613 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -18.342 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: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -114.040123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.040123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.040123 (E_RNA) where: Base-Base interactions energy: -37.193 where: short stacking energy: -30.157 Base-Backbone interact. energy: -0.280 local terms energy: -76.567145 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: 3.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -112.762242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.762242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.762242 (E_RNA) where: Base-Base interactions energy: -38.629 where: short stacking energy: -33.443 Base-Backbone interact. energy: -0.260 local terms energy: -73.872920 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -4.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -383.023587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.023587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.023587 (E_RNA) where: Base-Base interactions energy: -257.086 where: short stacking energy: -118.608 Base-Backbone interact. energy: -0.712 local terms energy: -125.225735 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -382.284747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.284747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.284747 (E_RNA) where: Base-Base interactions energy: -256.843 where: short stacking energy: -121.037 Base-Backbone interact. energy: -0.420 local terms energy: -125.021419 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -377.763890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.763890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.763890 (E_RNA) where: Base-Base interactions energy: -252.464 where: short stacking energy: -112.336 Base-Backbone interact. energy: -0.028 local terms energy: -125.271679 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -324.843398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.843398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.843398 (E_RNA) where: Base-Base interactions energy: -209.615 where: short stacking energy: -87.921 Base-Backbone interact. energy: -0.385 local terms energy: -114.844253 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -32.467 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: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -329.933306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.933306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.933306 (E_RNA) where: Base-Base interactions energy: -233.920 where: short stacking energy: -94.850 Base-Backbone interact. energy: 2.140 local terms energy: -98.153392 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -22.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -301.483834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.483834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.483834 (E_RNA) where: Base-Base interactions energy: -206.332 where: short stacking energy: -88.388 Base-Backbone interact. energy: -0.259 local terms energy: -94.893034 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -246.300054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.300054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.300054 (E_RNA) where: Base-Base interactions energy: -148.468 where: short stacking energy: -69.104 Base-Backbone interact. energy: -0.021 local terms energy: -97.810810 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -18.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -132.441862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.441862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.441862 (E_RNA) where: Base-Base interactions energy: -59.713 where: short stacking energy: -49.742 Base-Backbone interact. energy: -0.094 local terms energy: -72.634917 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -6.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -121.724453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.724453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.724453 (E_RNA) where: Base-Base interactions energy: -41.599 where: short stacking energy: -38.380 Base-Backbone interact. energy: -0.413 local terms energy: -79.712665 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -4.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -99.030637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.030637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.030637 (E_RNA) where: Base-Base interactions energy: -31.452 where: short stacking energy: -29.434 Base-Backbone interact. energy: 0.200 local terms energy: -67.779417 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -12.472 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: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -385.104966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.104966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.104966 (E_RNA) where: Base-Base interactions energy: -261.296 where: short stacking energy: -121.618 Base-Backbone interact. energy: -0.606 local terms energy: -123.202934 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -392.886998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.886998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.886998 (E_RNA) where: Base-Base interactions energy: -266.480 where: short stacking energy: -118.119 Base-Backbone interact. energy: -0.674 local terms energy: -125.732552 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -17.236 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: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -377.671913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.671913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.671913 (E_RNA) where: Base-Base interactions energy: -257.631 where: short stacking energy: -122.793 Base-Backbone interact. energy: -0.448 local terms energy: -119.592970 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -339.629739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.629739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.629739 (E_RNA) where: Base-Base interactions energy: -221.240 where: short stacking energy: -85.566 Base-Backbone interact. energy: -0.003 local terms energy: -118.386661 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -29.194 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: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -329.495590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.495590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.495590 (E_RNA) where: Base-Base interactions energy: -224.116 where: short stacking energy: -89.003 Base-Backbone interact. energy: -0.123 local terms energy: -105.256055 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -286.660191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.660191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.660191 (E_RNA) where: Base-Base interactions energy: -192.922 where: short stacking energy: -83.816 Base-Backbone interact. energy: -0.030 local terms energy: -93.707535 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -21.999 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: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -259.737235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.737235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.737235 (E_RNA) where: Base-Base interactions energy: -162.867 where: short stacking energy: -71.513 Base-Backbone interact. energy: -0.608 local terms energy: -96.262533 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -12.231 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -23.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -140.208486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.208486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.208486 (E_RNA) where: Base-Base interactions energy: -56.564 where: short stacking energy: -54.631 Base-Backbone interact. energy: -0.198 local terms energy: -83.446210 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -11.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -122.634269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.634269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.634269 (E_RNA) where: Base-Base interactions energy: -46.835 where: short stacking energy: -40.856 Base-Backbone interact. energy: -0.501 local terms energy: -75.297964 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -6.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -99.125582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.125582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.125582 (E_RNA) where: Base-Base interactions energy: -26.893 where: short stacking energy: -26.262 Base-Backbone interact. energy: -0.298 local terms energy: -71.934791 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -0.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -390.497789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.497789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.497789 (E_RNA) where: Base-Base interactions energy: -265.055 where: short stacking energy: -123.894 Base-Backbone interact. energy: -0.080 local terms energy: -125.363474 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -390.741368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.741368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.741368 (E_RNA) where: Base-Base interactions energy: -273.477 where: short stacking energy: -114.539 Base-Backbone interact. energy: -0.195 local terms energy: -117.069404 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -375.422966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.422966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.422966 (E_RNA) where: Base-Base interactions energy: -254.344 where: short stacking energy: -115.302 Base-Backbone interact. energy: -0.045 local terms energy: -121.033831 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -17.476 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: 4, replica: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -331.331216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.331216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.331216 (E_RNA) where: Base-Base interactions energy: -220.695 where: short stacking energy: -86.348 Base-Backbone interact. energy: -0.653 local terms energy: -109.982589 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -29.604 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: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -322.338238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.338238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.338238 (E_RNA) where: Base-Base interactions energy: -226.184 where: short stacking energy: -105.363 Base-Backbone interact. energy: -0.030 local terms energy: -96.124396 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -269.616815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.616815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.616815 (E_RNA) where: Base-Base interactions energy: -165.708 where: short stacking energy: -74.584 Base-Backbone interact. energy: -0.281 local terms energy: -103.628299 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -20.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -250.586059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.586059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.586059 (E_RNA) where: Base-Base interactions energy: -159.706 where: short stacking energy: -70.105 Base-Backbone interact. energy: -0.342 local terms energy: -90.538341 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -18.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -164.414959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.414959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.414959 (E_RNA) where: Base-Base interactions energy: -81.076 where: short stacking energy: -50.539 Base-Backbone interact. energy: 0.268 local terms energy: -83.606934 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -11.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -118.943623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.943623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.943623 (E_RNA) where: Base-Base interactions energy: -37.497 where: short stacking energy: -37.497 Base-Backbone interact. energy: -0.405 local terms energy: -81.040873 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -4.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -118.832546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.832546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.832546 (E_RNA) where: Base-Base interactions energy: -41.275 where: short stacking energy: -28.558 Base-Backbone interact. energy: 0.488 local terms energy: -78.046026 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: 0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -383.491403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.491403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.491403 (E_RNA) where: Base-Base interactions energy: -260.043 where: short stacking energy: -112.796 Base-Backbone interact. energy: -0.035 local terms energy: -123.412925 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -385.298909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.298909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.298909 (E_RNA) where: Base-Base interactions energy: -270.006 where: short stacking energy: -123.964 Base-Backbone interact. energy: -0.636 local terms energy: -114.656996 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -14.287 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: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -387.689597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.689597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.689597 (E_RNA) where: Base-Base interactions energy: -263.831 where: short stacking energy: -114.158 Base-Backbone interact. energy: -0.343 local terms energy: -123.515128 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -37.168 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: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -334.671122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.671122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.671122 (E_RNA) where: Base-Base interactions energy: -230.602 where: short stacking energy: -91.018 Base-Backbone interact. energy: 0.278 local terms energy: -104.346389 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -27.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -323.488591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.488591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.488591 (E_RNA) where: Base-Base interactions energy: -221.986 where: short stacking energy: -89.724 Base-Backbone interact. energy: -0.002 local terms energy: -101.500168 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -28.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -281.910365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.910365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.910365 (E_RNA) where: Base-Base interactions energy: -193.447 where: short stacking energy: -87.664 Base-Backbone interact. energy: -1.236 local terms energy: -87.227493 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -17.855 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: 124 Temperature: 1.200000 Total energy: -231.972841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.972841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.972841 (E_RNA) where: Base-Base interactions energy: -149.132 where: short stacking energy: -71.713 Base-Backbone interact. energy: -0.620 local terms energy: -82.220994 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -172.261267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.261267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.261267 (E_RNA) where: Base-Base interactions energy: -88.829 where: short stacking energy: -37.196 Base-Backbone interact. energy: -1.268 local terms energy: -82.164153 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -14.696 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: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -115.337858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.337858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.337858 (E_RNA) where: Base-Base interactions energy: -47.588 where: short stacking energy: -43.150 Base-Backbone interact. energy: -0.428 local terms energy: -67.322719 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: 1.609 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: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -118.706765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.706765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.706765 (E_RNA) where: Base-Base interactions energy: -36.404 where: short stacking energy: -35.483 Base-Backbone interact. energy: -0.032 local terms energy: -82.270235 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -14.332 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: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -390.117985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.117985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.117985 (E_RNA) where: Base-Base interactions energy: -260.467 where: short stacking energy: -121.057 Base-Backbone interact. energy: -0.587 local terms energy: -129.063511 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -377.059250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.059250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.059250 (E_RNA) where: Base-Base interactions energy: -256.715 where: short stacking energy: -124.492 Base-Backbone interact. energy: -0.039 local terms energy: -120.305113 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -383.223120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.223120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.223120 (E_RNA) where: Base-Base interactions energy: -263.442 where: short stacking energy: -120.593 Base-Backbone interact. energy: -0.403 local terms energy: -119.378517 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -342.832097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.832097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.832097 (E_RNA) where: Base-Base interactions energy: -229.208 where: short stacking energy: -100.928 Base-Backbone interact. energy: -0.086 local terms energy: -113.537227 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -28.317 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: 125 Temperature: 1.100000 Total energy: -329.837751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.837751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.837751 (E_RNA) where: Base-Base interactions energy: -219.692 where: short stacking energy: -100.893 Base-Backbone interact. energy: -0.006 local terms energy: -110.139967 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -14.737 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: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -290.625563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.625563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.625563 (E_RNA) where: Base-Base interactions energy: -200.683 where: short stacking energy: -83.441 Base-Backbone interact. energy: -0.241 local terms energy: -89.700821 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -25.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -234.374944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.374944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.374944 (E_RNA) where: Base-Base interactions energy: -151.246 where: short stacking energy: -67.842 Base-Backbone interact. energy: -0.271 local terms energy: -82.858020 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -15.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -125.351151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.351151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.351151 (E_RNA) where: Base-Base interactions energy: -49.301 where: short stacking energy: -31.273 Base-Backbone interact. energy: -0.592 local terms energy: -75.458492 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -111.554972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.554972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.554972 (E_RNA) where: Base-Base interactions energy: -39.870 where: short stacking energy: -40.170 Base-Backbone interact. energy: -0.115 local terms energy: -71.569978 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -8.714 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: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -111.322795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.322795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.322795 (E_RNA) where: Base-Base interactions energy: -49.402 where: short stacking energy: -27.919 Base-Backbone interact. energy: -0.317 local terms energy: -61.604335 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -10.113 flat angles P-C4'-P energy: -13.125 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: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -398.443760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.443760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.443760 (E_RNA) where: Base-Base interactions energy: -274.137 where: short stacking energy: -123.558 Base-Backbone interact. energy: -0.002 local terms energy: -124.304276 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -19.990 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: 126 Temperature: 0.950000 Total energy: -387.343530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.343530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.343530 (E_RNA) where: Base-Base interactions energy: -261.858 where: short stacking energy: -117.943 Base-Backbone interact. energy: -0.053 local terms energy: -125.432931 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -384.264180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.264180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.264180 (E_RNA) where: Base-Base interactions energy: -262.093 where: short stacking energy: -112.447 Base-Backbone interact. energy: -0.781 local terms energy: -121.389892 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -347.453072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.453072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.453072 (E_RNA) where: Base-Base interactions energy: -234.471 where: short stacking energy: -105.359 Base-Backbone interact. energy: -0.241 local terms energy: -112.741481 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -27.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -314.916160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.916160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.916160 (E_RNA) where: Base-Base interactions energy: -210.162 where: short stacking energy: -84.463 Base-Backbone interact. energy: -0.068 local terms energy: -104.686643 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -293.607660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.607660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.607660 (E_RNA) where: Base-Base interactions energy: -197.749 where: short stacking energy: -93.133 Base-Backbone interact. energy: -0.705 local terms energy: -95.153255 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -22.961 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: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -245.016611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.016611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.016611 (E_RNA) where: Base-Base interactions energy: -162.492 where: short stacking energy: -65.874 Base-Backbone interact. energy: -0.233 local terms energy: -82.291524 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -14.927 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: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -119.149014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.149014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.149014 (E_RNA) where: Base-Base interactions energy: -45.036 where: short stacking energy: -33.362 Base-Backbone interact. energy: -0.513 local terms energy: -73.599935 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -3.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -117.512046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.512046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.512046 (E_RNA) where: Base-Base interactions energy: -60.174 where: short stacking energy: -29.743 Base-Backbone interact. energy: 0.593 local terms energy: -57.931277 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: 7.218 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: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -110.122489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.122489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.122489 (E_RNA) where: Base-Base interactions energy: -43.152 where: short stacking energy: -27.050 Base-Backbone interact. energy: -0.298 local terms energy: -66.673118 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: 2.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -392.917482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.917482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.917482 (E_RNA) where: Base-Base interactions energy: -263.505 where: short stacking energy: -116.089 Base-Backbone interact. energy: -0.280 local terms energy: -129.133067 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -388.850593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.850593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.850593 (E_RNA) where: Base-Base interactions energy: -262.651 where: short stacking energy: -116.293 Base-Backbone interact. energy: -0.001 local terms energy: -126.199219 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -14.923 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: 127 Temperature: 1.000000 Total energy: -377.497295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.497295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.497295 (E_RNA) where: Base-Base interactions energy: -250.927 where: short stacking energy: -114.663 Base-Backbone interact. energy: -0.003 local terms energy: -126.566728 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -341.894702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.894702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.894702 (E_RNA) where: Base-Base interactions energy: -233.548 where: short stacking energy: -91.164 Base-Backbone interact. energy: -0.062 local terms energy: -108.284053 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -27.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -328.195030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.195030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.195030 (E_RNA) where: Base-Base interactions energy: -224.478 where: short stacking energy: -101.319 Base-Backbone interact. energy: -0.198 local terms energy: -103.518892 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -24.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -267.869540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.869540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.869540 (E_RNA) where: Base-Base interactions energy: -172.902 where: short stacking energy: -87.192 Base-Backbone interact. energy: -0.157 local terms energy: -94.810478 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -20.180 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: 127 Temperature: 1.200000 Total energy: -241.834384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.834384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.834384 (E_RNA) where: Base-Base interactions energy: -152.266 where: short stacking energy: -66.428 Base-Backbone interact. energy: -0.838 local terms energy: -88.730241 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -14.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -135.671267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.671267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.671267 (E_RNA) where: Base-Base interactions energy: -66.453 where: short stacking energy: -44.889 Base-Backbone interact. energy: -0.208 local terms energy: -69.010410 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: 1.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -119.547707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.547707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.547707 (E_RNA) where: Base-Base interactions energy: -58.434 where: short stacking energy: -36.401 Base-Backbone interact. energy: -0.390 local terms energy: -60.723653 where: bonds (distance) C4'-P energy: -9.102 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -8.452 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -9.427 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: 127 Temperature: 1.350000 Total energy: -110.997966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.997966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.997966 (E_RNA) where: Base-Base interactions energy: -39.905 where: short stacking energy: -32.545 Base-Backbone interact. energy: -0.027 local terms energy: -71.066541 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -2.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -394.282852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.282852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.282852 (E_RNA) where: Base-Base interactions energy: -270.079 where: short stacking energy: -118.703 Base-Backbone interact. energy: -0.032 local terms energy: -124.172095 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -391.732789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.732789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.732789 (E_RNA) where: Base-Base interactions energy: -262.896 where: short stacking energy: -120.575 Base-Backbone interact. energy: -0.044 local terms energy: -128.793022 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -379.386483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.386483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.386483 (E_RNA) where: Base-Base interactions energy: -257.459 where: short stacking energy: -107.534 Base-Backbone interact. energy: -0.399 local terms energy: -121.528488 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -33.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -336.890936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.890936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.890936 (E_RNA) where: Base-Base interactions energy: -228.939 where: short stacking energy: -90.373 Base-Backbone interact. energy: -0.898 local terms energy: -107.053143 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -322.636112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.636112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.636112 (E_RNA) where: Base-Base interactions energy: -225.150 where: short stacking energy: -88.400 Base-Backbone interact. energy: 0.408 local terms energy: -97.894413 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -28.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -304.536240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.536240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.536240 (E_RNA) where: Base-Base interactions energy: -202.497 where: short stacking energy: -71.939 Base-Backbone interact. energy: -0.161 local terms energy: -101.877439 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -23.174 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: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -251.578425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.578425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.578425 (E_RNA) where: Base-Base interactions energy: -171.013 where: short stacking energy: -71.473 Base-Backbone interact. energy: -0.275 local terms energy: -80.290326 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -17.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -115.386541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.386541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.386541 (E_RNA) where: Base-Base interactions energy: -48.725 where: short stacking energy: -36.610 Base-Backbone interact. energy: -0.296 local terms energy: -66.365940 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: 1.163 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: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -119.214850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.214850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.214850 (E_RNA) where: Base-Base interactions energy: -46.207 where: short stacking energy: -27.338 Base-Backbone interact. energy: -0.165 local terms energy: -72.842579 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -1.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -113.155425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.155425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.155425 (E_RNA) where: Base-Base interactions energy: -36.769 where: short stacking energy: -36.029 Base-Backbone interact. energy: -0.269 local terms energy: -76.117297 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -5.878 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: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -389.660269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.660269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.660269 (E_RNA) where: Base-Base interactions energy: -265.840 where: short stacking energy: -113.027 Base-Backbone interact. energy: -0.008 local terms energy: -123.812318 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -381.022281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.022281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.022281 (E_RNA) where: Base-Base interactions energy: -256.809 where: short stacking energy: -110.522 Base-Backbone interact. energy: -1.690 local terms energy: -122.523643 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -34.338 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: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -363.540329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.540329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.540329 (E_RNA) where: Base-Base interactions energy: -242.903 where: short stacking energy: -111.396 Base-Backbone interact. energy: -0.286 local terms energy: -120.352000 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -33.244 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: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -336.428433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.428433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.428433 (E_RNA) where: Base-Base interactions energy: -223.608 where: short stacking energy: -93.504 Base-Backbone interact. energy: -0.186 local terms energy: -112.634643 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -31.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -343.667348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.667348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.667348 (E_RNA) where: Base-Base interactions energy: -229.171 where: short stacking energy: -95.023 Base-Backbone interact. energy: -0.596 local terms energy: -113.900964 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -271.976541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.976541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.976541 (E_RNA) where: Base-Base interactions energy: -177.499 where: short stacking energy: -65.810 Base-Backbone interact. energy: 0.111 local terms energy: -94.588564 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -11.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -318.274336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.274336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.274336 (E_RNA) where: Base-Base interactions energy: -216.326 where: short stacking energy: -94.137 Base-Backbone interact. energy: -0.320 local terms energy: -101.627859 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -121.441858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.441858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.441858 (E_RNA) where: Base-Base interactions energy: -38.517 where: short stacking energy: -36.700 Base-Backbone interact. energy: -0.138 local terms energy: -82.787413 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -4.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -119.488991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.488991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.488991 (E_RNA) where: Base-Base interactions energy: -42.742 where: short stacking energy: -34.359 Base-Backbone interact. energy: -1.623 local terms energy: -75.124348 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -7.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -111.600427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.600427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.600427 (E_RNA) where: Base-Base interactions energy: -31.621 where: short stacking energy: -15.279 Base-Backbone interact. energy: -0.687 local terms energy: -79.292707 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: 3.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -389.803542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.803542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.803542 (E_RNA) where: Base-Base interactions energy: -259.955 where: short stacking energy: -110.991 Base-Backbone interact. energy: -0.051 local terms energy: -129.797160 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -384.493538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.493538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.493538 (E_RNA) where: Base-Base interactions energy: -260.519 where: short stacking energy: -120.490 Base-Backbone interact. energy: -0.001 local terms energy: -123.973618 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -378.203970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.203970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.203970 (E_RNA) where: Base-Base interactions energy: -259.592 where: short stacking energy: -106.583 Base-Backbone interact. energy: 0.542 local terms energy: -119.154759 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -35.784 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: 130 Temperature: 1.050000 Total energy: -345.747468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.747468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.747468 (E_RNA) where: Base-Base interactions energy: -230.998 where: short stacking energy: -104.630 Base-Backbone interact. energy: -0.002 local terms energy: -114.747568 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -16.843 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: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -283.575999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.575999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.575999 (E_RNA) where: Base-Base interactions energy: -183.566 where: short stacking energy: -77.541 Base-Backbone interact. energy: -0.860 local terms energy: -99.150376 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -21.404 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: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -326.937641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.937641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.937641 (E_RNA) where: Base-Base interactions energy: -231.420 where: short stacking energy: -95.551 Base-Backbone interact. energy: -0.451 local terms energy: -95.066050 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -281.118411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.118411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.118411 (E_RNA) where: Base-Base interactions energy: -182.311 where: short stacking energy: -83.547 Base-Backbone interact. energy: 0.457 local terms energy: -99.264842 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -20.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -116.841511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.841511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.841511 (E_RNA) where: Base-Base interactions energy: -40.133 where: short stacking energy: -36.613 Base-Backbone interact. energy: 2.083 local terms energy: -78.791289 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -5.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -124.116819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.116819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.116819 (E_RNA) where: Base-Base interactions energy: -47.529 where: short stacking energy: -44.355 Base-Backbone interact. energy: -0.390 local terms energy: -76.197358 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -8.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -106.595224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.595224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.595224 (E_RNA) where: Base-Base interactions energy: -38.990 where: short stacking energy: -33.680 Base-Backbone interact. energy: 1.311 local terms energy: -68.916676 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -6.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -397.314988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.314988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.314988 (E_RNA) where: Base-Base interactions energy: -268.957 where: short stacking energy: -120.893 Base-Backbone interact. energy: -2.722 local terms energy: -125.636437 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -37.168 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: 131 Temperature: 0.950000 Total energy: -387.033532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.033532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.033532 (E_RNA) where: Base-Base interactions energy: -257.554 where: short stacking energy: -111.734 Base-Backbone interact. energy: -1.825 local terms energy: -127.655137 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -19.409 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: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -371.020829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.020829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.020829 (E_RNA) where: Base-Base interactions energy: -257.730 where: short stacking energy: -117.241 Base-Backbone interact. energy: -0.022 local terms energy: -113.269067 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -32.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -323.654777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.654777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.654777 (E_RNA) where: Base-Base interactions energy: -212.996 where: short stacking energy: -88.245 Base-Backbone interact. energy: -0.740 local terms energy: -109.919192 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -328.443804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.443804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.443804 (E_RNA) where: Base-Base interactions energy: -222.638 where: short stacking energy: -91.025 Base-Backbone interact. energy: -0.334 local terms energy: -105.471917 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -332.184419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.184419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.184419 (E_RNA) where: Base-Base interactions energy: -234.636 where: short stacking energy: -93.755 Base-Backbone interact. energy: -0.026 local terms energy: -97.522497 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -26.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -271.310534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.310534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.310534 (E_RNA) where: Base-Base interactions energy: -176.390 where: short stacking energy: -82.390 Base-Backbone interact. energy: -0.236 local terms energy: -94.685089 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -15.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -117.806618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.806618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.806618 (E_RNA) where: Base-Base interactions energy: -50.187 where: short stacking energy: -48.612 Base-Backbone interact. energy: -0.252 local terms energy: -67.367864 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -117.675162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.675162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.675162 (E_RNA) where: Base-Base interactions energy: -42.577 where: short stacking energy: -38.684 Base-Backbone interact. energy: -0.689 local terms energy: -74.409361 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -3.586 tors. eta vs tors. theta energy: -6.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -101.644943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.644943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.644943 (E_RNA) where: Base-Base interactions energy: -35.461 where: short stacking energy: -34.162 Base-Backbone interact. energy: -0.541 local terms energy: -65.643031 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: 3.128 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: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -390.612379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.612379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.612379 (E_RNA) where: Base-Base interactions energy: -266.106 where: short stacking energy: -119.304 Base-Backbone interact. energy: -0.271 local terms energy: -124.235713 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -390.818384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.818384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.818384 (E_RNA) where: Base-Base interactions energy: -273.085 where: short stacking energy: -119.660 Base-Backbone interact. energy: -0.016 local terms energy: -117.717549 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -381.250218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.250218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.250218 (E_RNA) where: Base-Base interactions energy: -259.800 where: short stacking energy: -113.077 Base-Backbone interact. energy: -0.898 local terms energy: -120.552917 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -326.910738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.910738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.910738 (E_RNA) where: Base-Base interactions energy: -221.749 where: short stacking energy: -88.146 Base-Backbone interact. energy: -0.832 local terms energy: -104.329854 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -340.361045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.361045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.361045 (E_RNA) where: Base-Base interactions energy: -235.418 where: short stacking energy: -96.484 Base-Backbone interact. energy: -0.175 local terms energy: -104.767699 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -309.299318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.299318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.299318 (E_RNA) where: Base-Base interactions energy: -203.433 where: short stacking energy: -100.159 Base-Backbone interact. energy: -0.767 local terms energy: -105.099535 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -17.630 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: 132 Temperature: 1.200000 Total energy: -291.895385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.895385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.895385 (E_RNA) where: Base-Base interactions energy: -204.189 where: short stacking energy: -76.811 Base-Backbone interact. energy: -0.894 local terms energy: -86.813040 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -122.310801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.310801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.310801 (E_RNA) where: Base-Base interactions energy: -50.010 where: short stacking energy: -45.611 Base-Backbone interact. energy: -0.042 local terms energy: -72.259333 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -4.148 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -12.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -122.653930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.653930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.653930 (E_RNA) where: Base-Base interactions energy: -56.070 where: short stacking energy: -49.056 Base-Backbone interact. energy: 0.943 local terms energy: -67.527055 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -10.997 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: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -104.491970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.491970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.491970 (E_RNA) where: Base-Base interactions energy: -38.309 where: short stacking energy: -34.676 Base-Backbone interact. energy: -0.267 local terms energy: -65.916364 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -12.650 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -2.294 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: 133 Temperature: 0.900000 Total energy: -390.075075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.075075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.075075 (E_RNA) where: Base-Base interactions energy: -265.877 where: short stacking energy: -118.791 Base-Backbone interact. energy: -0.169 local terms energy: -124.029209 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -391.679639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.679639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.679639 (E_RNA) where: Base-Base interactions energy: -263.176 where: short stacking energy: -117.554 Base-Backbone interact. energy: -0.048 local terms energy: -128.455519 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -372.394482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.394482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.394482 (E_RNA) where: Base-Base interactions energy: -266.235 where: short stacking energy: -117.530 Base-Backbone interact. energy: -0.171 local terms energy: -105.988723 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -370.945482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.945482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.945482 (E_RNA) where: Base-Base interactions energy: -249.532 where: short stacking energy: -110.820 Base-Backbone interact. energy: -0.242 local terms energy: -121.170780 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -21.553 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: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -309.317901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.317901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.317901 (E_RNA) where: Base-Base interactions energy: -204.121 where: short stacking energy: -90.744 Base-Backbone interact. energy: -0.049 local terms energy: -105.147770 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -11.749 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -32.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -277.589223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.589223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.589223 (E_RNA) where: Base-Base interactions energy: -182.043 where: short stacking energy: -77.943 Base-Backbone interact. energy: -1.044 local terms energy: -94.501720 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -15.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -290.027348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.027348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.027348 (E_RNA) where: Base-Base interactions energy: -200.016 where: short stacking energy: -79.221 Base-Backbone interact. energy: -0.126 local terms energy: -89.884730 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -125.412087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.412087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.412087 (E_RNA) where: Base-Base interactions energy: -38.579 where: short stacking energy: -34.264 Base-Backbone interact. energy: -0.190 local terms energy: -86.643716 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -4.759 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: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -108.604521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.604521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.604521 (E_RNA) where: Base-Base interactions energy: -27.276 where: short stacking energy: -27.276 Base-Backbone interact. energy: -0.615 local terms energy: -80.713547 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -1.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -111.305596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.305596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.305596 (E_RNA) where: Base-Base interactions energy: -47.652 where: short stacking energy: -42.709 Base-Backbone interact. energy: -0.417 local terms energy: -63.236821 where: bonds (distance) C4'-P energy: -11.185 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -4.833 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: 134 Temperature: 0.900000 Total energy: -390.774009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.774009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.774009 (E_RNA) where: Base-Base interactions energy: -259.299 where: short stacking energy: -123.083 Base-Backbone interact. energy: -0.191 local terms energy: -131.284566 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -381.158913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.158913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.158913 (E_RNA) where: Base-Base interactions energy: -262.149 where: short stacking energy: -118.999 Base-Backbone interact. energy: -0.028 local terms energy: -118.981255 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -378.365196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.365196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.365196 (E_RNA) where: Base-Base interactions energy: -257.110 where: short stacking energy: -115.482 Base-Backbone interact. energy: -0.041 local terms energy: -121.213930 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -19.166 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: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -329.763396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.763396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.763396 (E_RNA) where: Base-Base interactions energy: -229.698 where: short stacking energy: -96.562 Base-Backbone interact. energy: -0.400 local terms energy: -99.664924 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -26.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -314.203263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.203263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.203263 (E_RNA) where: Base-Base interactions energy: -201.667 where: short stacking energy: -97.131 Base-Backbone interact. energy: -1.158 local terms energy: -111.378635 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -260.397734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.397734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.397734 (E_RNA) where: Base-Base interactions energy: -170.321 where: short stacking energy: -73.728 Base-Backbone interact. energy: -0.116 local terms energy: -89.961410 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -294.367092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.367092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.367092 (E_RNA) where: Base-Base interactions energy: -194.069 where: short stacking energy: -84.610 Base-Backbone interact. energy: -1.642 local terms energy: -98.656064 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -121.390755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.390755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.390755 (E_RNA) where: Base-Base interactions energy: -40.812 where: short stacking energy: -35.839 Base-Backbone interact. energy: -0.057 local terms energy: -80.522047 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -5.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -104.213970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.213970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.213970 (E_RNA) where: Base-Base interactions energy: -42.138 where: short stacking energy: -28.371 Base-Backbone interact. energy: -0.475 local terms energy: -61.601018 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: 3.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -120.195140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.195140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.195140 (E_RNA) where: Base-Base interactions energy: -45.364 where: short stacking energy: -41.102 Base-Backbone interact. energy: -0.196 local terms energy: -74.635503 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -5.770 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: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -404.257153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.257153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.257153 (E_RNA) where: Base-Base interactions energy: -277.508 where: short stacking energy: -125.947 Base-Backbone interact. energy: -0.023 local terms energy: -126.726117 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -386.075191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.075191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.075191 (E_RNA) where: Base-Base interactions energy: -263.332 where: short stacking energy: -117.349 Base-Backbone interact. energy: -0.017 local terms energy: -122.726464 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -375.994687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.994687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.994687 (E_RNA) where: Base-Base interactions energy: -257.211 where: short stacking energy: -115.889 Base-Backbone interact. energy: -0.018 local terms energy: -118.765616 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -19.912 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: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -335.978468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.978468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.978468 (E_RNA) where: Base-Base interactions energy: -239.959 where: short stacking energy: -87.567 Base-Backbone interact. energy: -0.521 local terms energy: -95.498824 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -20.918 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: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -320.946013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.946013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.946013 (E_RNA) where: Base-Base interactions energy: -211.476 where: short stacking energy: -95.464 Base-Backbone interact. energy: -0.199 local terms energy: -109.271077 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -313.175463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.175463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.175463 (E_RNA) where: Base-Base interactions energy: -207.152 where: short stacking energy: -97.338 Base-Backbone interact. energy: 0.958 local terms energy: -106.980922 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -29.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -266.631120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.631120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.631120 (E_RNA) where: Base-Base interactions energy: -173.506 where: short stacking energy: -69.114 Base-Backbone interact. energy: -0.140 local terms energy: -92.985001 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -17.292 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: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -132.963307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.963307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.963307 (E_RNA) where: Base-Base interactions energy: -56.366 where: short stacking energy: -38.168 Base-Backbone interact. energy: 2.207 local terms energy: -78.804599 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -4.397 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: 135 Temperature: 1.300000 Total energy: -114.201718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.201718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.201718 (E_RNA) where: Base-Base interactions energy: -34.832 where: short stacking energy: -33.063 Base-Backbone interact. energy: -0.496 local terms energy: -78.873267 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -1.814 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: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -109.429116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.429116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.429116 (E_RNA) where: Base-Base interactions energy: -35.666 where: short stacking energy: -32.691 Base-Backbone interact. energy: -0.184 local terms energy: -73.578967 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -4.392 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: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -382.044267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.044267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.044267 (E_RNA) where: Base-Base interactions energy: -257.122 where: short stacking energy: -120.066 Base-Backbone interact. energy: -0.004 local terms energy: -124.918459 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -395.639533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.639533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.639533 (E_RNA) where: Base-Base interactions energy: -269.894 where: short stacking energy: -126.187 Base-Backbone interact. energy: -0.073 local terms energy: -125.672819 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -370.453656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.453656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.453656 (E_RNA) where: Base-Base interactions energy: -252.657 where: short stacking energy: -114.843 Base-Backbone interact. energy: -0.008 local terms energy: -117.788628 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -335.122478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.122478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.122478 (E_RNA) where: Base-Base interactions energy: -232.957 where: short stacking energy: -93.090 Base-Backbone interact. energy: 0.246 local terms energy: -102.411313 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -26.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -302.540663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.540663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.540663 (E_RNA) where: Base-Base interactions energy: -191.131 where: short stacking energy: -77.954 Base-Backbone interact. energy: -0.041 local terms energy: -111.368754 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -27.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -291.716602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.716602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.716602 (E_RNA) where: Base-Base interactions energy: -193.845 where: short stacking energy: -79.583 Base-Backbone interact. energy: -0.715 local terms energy: -97.156450 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -23.319 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: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -241.851698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.851698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.851698 (E_RNA) where: Base-Base interactions energy: -151.466 where: short stacking energy: -74.210 Base-Backbone interact. energy: -0.229 local terms energy: -90.156329 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -17.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -125.533634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.533634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.533634 (E_RNA) where: Base-Base interactions energy: -50.339 where: short stacking energy: -42.123 Base-Backbone interact. energy: -0.750 local terms energy: -74.444220 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -2.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -109.005591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.005591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.005591 (E_RNA) where: Base-Base interactions energy: -37.084 where: short stacking energy: -31.403 Base-Backbone interact. energy: -0.554 local terms energy: -71.367617 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: 6.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -105.567820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.567820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.567820 (E_RNA) where: Base-Base interactions energy: -41.660 where: short stacking energy: -36.690 Base-Backbone interact. energy: -0.477 local terms energy: -63.431641 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -7.722 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: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -400.991287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.991287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.991287 (E_RNA) where: Base-Base interactions energy: -268.461 where: short stacking energy: -123.914 Base-Backbone interact. energy: -0.046 local terms energy: -132.484741 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -387.146188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.146188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.146188 (E_RNA) where: Base-Base interactions energy: -266.134 where: short stacking energy: -119.596 Base-Backbone interact. energy: -0.046 local terms energy: -120.966528 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -18.839 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: 137 Temperature: 1.000000 Total energy: -370.168654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.168654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.168654 (E_RNA) where: Base-Base interactions energy: -257.613 where: short stacking energy: -119.927 Base-Backbone interact. energy: -0.014 local terms energy: -112.541516 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -331.430982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.430982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.430982 (E_RNA) where: Base-Base interactions energy: -225.484 where: short stacking energy: -87.253 Base-Backbone interact. energy: -0.236 local terms energy: -105.710814 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -25.591 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: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -308.475655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.475655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.475655 (E_RNA) where: Base-Base interactions energy: -205.327 where: short stacking energy: -85.774 Base-Backbone interact. energy: -1.557 local terms energy: -101.591903 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -23.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -267.924647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.924647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.924647 (E_RNA) where: Base-Base interactions energy: -167.476 where: short stacking energy: -70.348 Base-Backbone interact. energy: -0.024 local terms energy: -100.425212 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -20.818 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: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -264.256009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.256009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.256009 (E_RNA) where: Base-Base interactions energy: -170.774 where: short stacking energy: -74.924 Base-Backbone interact. energy: -0.314 local terms energy: -93.167513 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -136.240756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.240756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.240756 (E_RNA) where: Base-Base interactions energy: -48.186 where: short stacking energy: -41.655 Base-Backbone interact. energy: -0.485 local terms energy: -87.570326 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -10.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -117.439941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.439941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.439941 (E_RNA) where: Base-Base interactions energy: -46.563 where: short stacking energy: -35.250 Base-Backbone interact. energy: -0.182 local terms energy: -70.695825 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -13.530 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: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -109.016121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.016121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.016121 (E_RNA) where: Base-Base interactions energy: -40.001 where: short stacking energy: -35.525 Base-Backbone interact. energy: -0.432 local terms energy: -68.582960 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -7.738 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: 138 Temperature: 0.900000 Total energy: -393.940885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.940885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.940885 (E_RNA) where: Base-Base interactions energy: -263.718 where: short stacking energy: -121.991 Base-Backbone interact. energy: -1.129 local terms energy: -129.094433 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -374.257761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.257761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.257761 (E_RNA) where: Base-Base interactions energy: -252.490 where: short stacking energy: -111.816 Base-Backbone interact. energy: -1.940 local terms energy: -119.827846 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -375.221503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.221503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.221503 (E_RNA) where: Base-Base interactions energy: -253.194 where: short stacking energy: -112.594 Base-Backbone interact. energy: -0.138 local terms energy: -121.889211 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -336.831584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.831584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.831584 (E_RNA) where: Base-Base interactions energy: -221.171 where: short stacking energy: -103.997 Base-Backbone interact. energy: -0.543 local terms energy: -115.118055 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -29.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -310.500669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.500669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.500669 (E_RNA) where: Base-Base interactions energy: -210.597 where: short stacking energy: -85.654 Base-Backbone interact. energy: 0.809 local terms energy: -100.711998 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -25.558 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: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -255.287039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.287039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.287039 (E_RNA) where: Base-Base interactions energy: -157.219 where: short stacking energy: -69.625 Base-Backbone interact. energy: -0.114 local terms energy: -97.953961 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -263.794982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.794982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.794982 (E_RNA) where: Base-Base interactions energy: -167.514 where: short stacking energy: -71.710 Base-Backbone interact. energy: 0.021 local terms energy: -96.302237 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -18.310 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: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -118.955215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.955215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.955215 (E_RNA) where: Base-Base interactions energy: -48.415 where: short stacking energy: -29.319 Base-Backbone interact. energy: -0.844 local terms energy: -69.696400 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -1.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -123.856390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.856390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.856390 (E_RNA) where: Base-Base interactions energy: -57.574 where: short stacking energy: -50.444 Base-Backbone interact. energy: -0.395 local terms energy: -65.887774 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -13.062 flat angles C4'-P-C4' energy: -11.286 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -9.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -114.805324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.805324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.805324 (E_RNA) where: Base-Base interactions energy: -37.474 where: short stacking energy: -37.474 Base-Backbone interact. energy: -0.093 local terms energy: -77.238124 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -1.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -386.836479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.836479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.836479 (E_RNA) where: Base-Base interactions energy: -258.670 where: short stacking energy: -116.274 Base-Backbone interact. energy: -0.877 local terms energy: -127.288610 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -382.093213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.093213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.093213 (E_RNA) where: Base-Base interactions energy: -262.188 where: short stacking energy: -112.941 Base-Backbone interact. energy: -0.353 local terms energy: -119.552506 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -32.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -372.576989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.576989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.576989 (E_RNA) where: Base-Base interactions energy: -255.175 where: short stacking energy: -108.167 Base-Backbone interact. energy: 0.094 local terms energy: -117.495708 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -335.501484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.501484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.501484 (E_RNA) where: Base-Base interactions energy: -232.884 where: short stacking energy: -93.160 Base-Backbone interact. energy: -0.404 local terms energy: -102.212929 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -25.610 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: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -314.218397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.218397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.218397 (E_RNA) where: Base-Base interactions energy: -207.320 where: short stacking energy: -85.625 Base-Backbone interact. energy: -0.072 local terms energy: -106.826809 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -282.178652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.178652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.178652 (E_RNA) where: Base-Base interactions energy: -179.706 where: short stacking energy: -83.679 Base-Backbone interact. energy: -0.655 local terms energy: -101.817531 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -20.674 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: 139 Temperature: 1.200000 Total energy: -269.067055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.067055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.067055 (E_RNA) where: Base-Base interactions energy: -181.675 where: short stacking energy: -77.109 Base-Backbone interact. energy: -0.172 local terms energy: -87.220062 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -12.759 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: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -126.941554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.941554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.941554 (E_RNA) where: Base-Base interactions energy: -60.442 where: short stacking energy: -46.925 Base-Backbone interact. energy: -0.333 local terms energy: -66.167022 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -0.514 tors. eta vs tors. theta energy: -9.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -106.315354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.315354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.315354 (E_RNA) where: Base-Base interactions energy: -37.670 where: short stacking energy: -31.787 Base-Backbone interact. energy: 3.348 local terms energy: -71.993479 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -1.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -150.792610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.792610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.792610 (E_RNA) where: Base-Base interactions energy: -85.582 where: short stacking energy: -38.067 Base-Backbone interact. energy: -0.387 local terms energy: -64.822777 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -1.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -391.812882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.812882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.812882 (E_RNA) where: Base-Base interactions energy: -267.737 where: short stacking energy: -124.870 Base-Backbone interact. energy: -0.001 local terms energy: -124.074481 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -382.103201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.103201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.103201 (E_RNA) where: Base-Base interactions energy: -259.501 where: short stacking energy: -115.187 Base-Backbone interact. energy: -0.459 local terms energy: -122.142657 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -347.989312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.989312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.989312 (E_RNA) where: Base-Base interactions energy: -238.424 where: short stacking energy: -97.015 Base-Backbone interact. energy: -0.017 local terms energy: -109.548402 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -365.832908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.832908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.832908 (E_RNA) where: Base-Base interactions energy: -253.452 where: short stacking energy: -116.610 Base-Backbone interact. energy: -0.922 local terms energy: -111.458776 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -275.199160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.199160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.199160 (E_RNA) where: Base-Base interactions energy: -186.126 where: short stacking energy: -85.481 Base-Backbone interact. energy: -0.050 local terms energy: -89.022652 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -11.656 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -309.867748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.867748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.867748 (E_RNA) where: Base-Base interactions energy: -204.119 where: short stacking energy: -76.839 Base-Backbone interact. energy: -0.738 local terms energy: -105.010376 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -26.695 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: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -292.605557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.605557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.605557 (E_RNA) where: Base-Base interactions energy: -191.879 where: short stacking energy: -78.770 Base-Backbone interact. energy: -0.220 local terms energy: -100.505669 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -141.901609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.901609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.901609 (E_RNA) where: Base-Base interactions energy: -63.264 where: short stacking energy: -39.296 Base-Backbone interact. energy: -0.798 local terms energy: -77.840289 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -2.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -111.593032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.593032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.593032 (E_RNA) where: Base-Base interactions energy: -38.742 where: short stacking energy: -31.215 Base-Backbone interact. energy: -0.557 local terms energy: -72.294592 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -6.213 tors. eta vs tors. theta energy: 0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -106.310608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.310608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.310608 (E_RNA) where: Base-Base interactions energy: -33.359 where: short stacking energy: -20.269 Base-Backbone interact. energy: -0.446 local terms energy: -72.504898 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: 3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -393.139022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.139022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.139022 (E_RNA) where: Base-Base interactions energy: -270.967 where: short stacking energy: -118.624 Base-Backbone interact. energy: -0.002 local terms energy: -122.169912 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -386.882222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.882222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.882222 (E_RNA) where: Base-Base interactions energy: -254.286 where: short stacking energy: -116.317 Base-Backbone interact. energy: -0.863 local terms energy: -131.733497 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -355.403785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.403785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.403785 (E_RNA) where: Base-Base interactions energy: -246.856 where: short stacking energy: -107.992 Base-Backbone interact. energy: -0.061 local terms energy: -108.486020 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -360.472894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.472894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.472894 (E_RNA) where: Base-Base interactions energy: -244.640 where: short stacking energy: -109.026 Base-Backbone interact. energy: -0.380 local terms energy: -115.452891 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -17.858 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: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -280.319727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.319727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.319727 (E_RNA) where: Base-Base interactions energy: -181.092 where: short stacking energy: -86.898 Base-Backbone interact. energy: -0.087 local terms energy: -99.140091 where: bonds (distance) C4'-P energy: -10.187 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -25.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -317.240664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.240664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.240664 (E_RNA) where: Base-Base interactions energy: -211.144 where: short stacking energy: -83.081 Base-Backbone interact. energy: -0.524 local terms energy: -105.572596 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -24.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -298.550518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.550518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.550518 (E_RNA) where: Base-Base interactions energy: -195.866 where: short stacking energy: -91.402 Base-Backbone interact. energy: -0.249 local terms energy: -102.435526 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -26.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -112.443619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.443619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.443619 (E_RNA) where: Base-Base interactions energy: -43.748 where: short stacking energy: -43.748 Base-Backbone interact. energy: -0.205 local terms energy: -68.490031 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -9.921 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: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -141.891610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.891610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.891610 (E_RNA) where: Base-Base interactions energy: -69.499 where: short stacking energy: -38.738 Base-Backbone interact. energy: 0.312 local terms energy: -72.703925 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -14.119 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: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -109.691335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.691335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.691335 (E_RNA) where: Base-Base interactions energy: -39.586 where: short stacking energy: -30.538 Base-Backbone interact. energy: -0.188 local terms energy: -69.917699 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: 2.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -395.512133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.512133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.512133 (E_RNA) where: Base-Base interactions energy: -266.337 where: short stacking energy: -122.735 Base-Backbone interact. energy: -0.000 local terms energy: -129.174556 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -37.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -386.326787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.326787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.326787 (E_RNA) where: Base-Base interactions energy: -264.576 where: short stacking energy: -108.894 Base-Backbone interact. energy: -0.037 local terms energy: -121.713731 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -14.499 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: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -374.769607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.769607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.769607 (E_RNA) where: Base-Base interactions energy: -252.737 where: short stacking energy: -117.455 Base-Backbone interact. energy: -0.001 local terms energy: -122.031593 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -34.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -334.954634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.954634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.954634 (E_RNA) where: Base-Base interactions energy: -227.418 where: short stacking energy: -95.928 Base-Backbone interact. energy: -0.289 local terms energy: -107.246793 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -28.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -290.204868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.204868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.204868 (E_RNA) where: Base-Base interactions energy: -194.789 where: short stacking energy: -79.843 Base-Backbone interact. energy: -0.601 local terms energy: -94.814688 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -12.106 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -25.264 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: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -285.011208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.011208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.011208 (E_RNA) where: Base-Base interactions energy: -192.802 where: short stacking energy: -91.046 Base-Backbone interact. energy: -0.118 local terms energy: -92.092013 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -302.279579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.279579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.279579 (E_RNA) where: Base-Base interactions energy: -199.746 where: short stacking energy: -95.299 Base-Backbone interact. energy: -0.563 local terms energy: -101.971032 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -112.539190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.539190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.539190 (E_RNA) where: Base-Base interactions energy: -36.006 where: short stacking energy: -25.335 Base-Backbone interact. energy: 0.182 local terms energy: -76.715218 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: 2.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -125.742693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.742693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.742693 (E_RNA) where: Base-Base interactions energy: -54.869 where: short stacking energy: -41.502 Base-Backbone interact. energy: -0.211 local terms energy: -70.662977 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -2.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -96.359607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.359607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.359607 (E_RNA) where: Base-Base interactions energy: -29.798 where: short stacking energy: -24.885 Base-Backbone interact. energy: -0.452 local terms energy: -66.108938 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: 3.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -385.514358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.514358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.514358 (E_RNA) where: Base-Base interactions energy: -266.277 where: short stacking energy: -117.195 Base-Backbone interact. energy: -0.009 local terms energy: -119.228128 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -376.306295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.306295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.306295 (E_RNA) where: Base-Base interactions energy: -256.158 where: short stacking energy: -113.015 Base-Backbone interact. energy: -0.064 local terms energy: -120.084479 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -375.572328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.572328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.572328 (E_RNA) where: Base-Base interactions energy: -254.238 where: short stacking energy: -114.305 Base-Backbone interact. energy: -0.002 local terms energy: -121.332299 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -32.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -322.413437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.413437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.413437 (E_RNA) where: Base-Base interactions energy: -226.256 where: short stacking energy: -93.328 Base-Backbone interact. energy: -0.162 local terms energy: -95.995928 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -16.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -300.414609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.414609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.414609 (E_RNA) where: Base-Base interactions energy: -198.475 where: short stacking energy: -82.237 Base-Backbone interact. energy: 2.681 local terms energy: -104.621073 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -286.063543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.063543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.063543 (E_RNA) where: Base-Base interactions energy: -185.752 where: short stacking energy: -79.726 Base-Backbone interact. energy: 0.337 local terms energy: -100.648619 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -305.332066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.332066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.332066 (E_RNA) where: Base-Base interactions energy: -206.595 where: short stacking energy: -84.869 Base-Backbone interact. energy: 0.224 local terms energy: -98.960798 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -28.402 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: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -131.584187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.584187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.584187 (E_RNA) where: Base-Base interactions energy: -44.124 where: short stacking energy: -35.162 Base-Backbone interact. energy: -0.546 local terms energy: -86.913343 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -10.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -134.695577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.695577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.695577 (E_RNA) where: Base-Base interactions energy: -77.115 where: short stacking energy: -43.539 Base-Backbone interact. energy: -0.358 local terms energy: -57.221959 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -10.988 flat angles P-C4'-P energy: -4.180 tors. eta vs tors. theta energy: -4.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -96.893838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.893838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.893838 (E_RNA) where: Base-Base interactions energy: -26.767 where: short stacking energy: -22.695 Base-Backbone interact. energy: -0.747 local terms energy: -69.380476 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -9.067 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: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -391.314156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.314156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.314156 (E_RNA) where: Base-Base interactions energy: -260.191 where: short stacking energy: -113.312 Base-Backbone interact. energy: -0.254 local terms energy: -130.868946 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -391.612382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.612382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.612382 (E_RNA) where: Base-Base interactions energy: -263.780 where: short stacking energy: -119.970 Base-Backbone interact. energy: -0.468 local terms energy: -127.363843 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -37.459 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: 144 Temperature: 1.000000 Total energy: -370.817659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.817659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.817659 (E_RNA) where: Base-Base interactions energy: -244.482 where: short stacking energy: -106.696 Base-Backbone interact. energy: -0.948 local terms energy: -125.387517 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -345.512596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.512596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.512596 (E_RNA) where: Base-Base interactions energy: -238.164 where: short stacking energy: -89.544 Base-Backbone interact. energy: -0.134 local terms energy: -107.214077 where: bonds (distance) C4'-P energy: -14.953 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -28.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -310.358339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.358339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.358339 (E_RNA) where: Base-Base interactions energy: -213.346 where: short stacking energy: -91.437 Base-Backbone interact. energy: -0.123 local terms energy: -96.889298 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -26.526 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: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -285.767307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.767307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.767307 (E_RNA) where: Base-Base interactions energy: -193.329 where: short stacking energy: -76.827 Base-Backbone interact. energy: -0.904 local terms energy: -91.534253 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -11.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -301.912972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.912972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.912972 (E_RNA) where: Base-Base interactions energy: -205.809 where: short stacking energy: -88.351 Base-Backbone interact. energy: -0.307 local terms energy: -95.796358 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -19.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -117.349145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.349145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.349145 (E_RNA) where: Base-Base interactions energy: -38.309 where: short stacking energy: -27.005 Base-Backbone interact. energy: -0.363 local terms energy: -78.677339 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -5.534 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: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -117.656093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.656093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.656093 (E_RNA) where: Base-Base interactions energy: -55.496 where: short stacking energy: -35.300 Base-Backbone interact. energy: -0.300 local terms energy: -61.860506 where: bonds (distance) C4'-P energy: -10.990 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -4.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -100.360932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.360932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.360932 (E_RNA) where: Base-Base interactions energy: -38.887 where: short stacking energy: -31.077 Base-Backbone interact. energy: 0.186 local terms energy: -61.660221 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: 2.455 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: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -396.944414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.944414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.944414 (E_RNA) where: Base-Base interactions energy: -264.770 where: short stacking energy: -123.542 Base-Backbone interact. energy: -0.574 local terms energy: -131.600050 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -385.332981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.332981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.332981 (E_RNA) where: Base-Base interactions energy: -258.079 where: short stacking energy: -118.933 Base-Backbone interact. energy: -0.006 local terms energy: -127.247836 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -35.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -383.308477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.308477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.308477 (E_RNA) where: Base-Base interactions energy: -259.056 where: short stacking energy: -122.128 Base-Backbone interact. energy: 0.700 local terms energy: -124.951915 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -331.798376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.798376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.798376 (E_RNA) where: Base-Base interactions energy: -228.097 where: short stacking energy: -87.966 Base-Backbone interact. energy: -0.273 local terms energy: -103.428381 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -26.626 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: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -318.172755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.172755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.172755 (E_RNA) where: Base-Base interactions energy: -216.421 where: short stacking energy: -93.494 Base-Backbone interact. energy: -0.119 local terms energy: -101.632966 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -26.299 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: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -323.798829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.798829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.798829 (E_RNA) where: Base-Base interactions energy: -214.631 where: short stacking energy: -92.175 Base-Backbone interact. energy: -0.024 local terms energy: -109.143640 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -28.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -295.336221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.336221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.336221 (E_RNA) where: Base-Base interactions energy: -204.283 where: short stacking energy: -80.072 Base-Backbone interact. energy: -0.093 local terms energy: -90.960021 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -26.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -161.321989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.321989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.321989 (E_RNA) where: Base-Base interactions energy: -79.718 where: short stacking energy: -47.362 Base-Backbone interact. energy: -0.114 local terms energy: -81.489723 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -10.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -112.677675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.677675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.677675 (E_RNA) where: Base-Base interactions energy: -36.595 where: short stacking energy: -31.246 Base-Backbone interact. energy: -0.451 local terms energy: -75.632087 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -5.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -107.517433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.517433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.517433 (E_RNA) where: Base-Base interactions energy: -44.031 where: short stacking energy: -29.399 Base-Backbone interact. energy: -0.122 local terms energy: -63.364310 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -8.537 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: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -393.901955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.901955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.901955 (E_RNA) where: Base-Base interactions energy: -271.491 where: short stacking energy: -123.871 Base-Backbone interact. energy: -0.400 local terms energy: -122.010909 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -390.078624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.078624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.078624 (E_RNA) where: Base-Base interactions energy: -268.644 where: short stacking energy: -121.864 Base-Backbone interact. energy: 1.883 local terms energy: -123.317519 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -378.155738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.155738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.155738 (E_RNA) where: Base-Base interactions energy: -260.049 where: short stacking energy: -105.621 Base-Backbone interact. energy: -0.013 local terms energy: -118.093656 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -332.960035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.960035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.960035 (E_RNA) where: Base-Base interactions energy: -225.121 where: short stacking energy: -96.307 Base-Backbone interact. energy: 0.604 local terms energy: -108.442401 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -30.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -331.139066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.139066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.139066 (E_RNA) where: Base-Base interactions energy: -225.003 where: short stacking energy: -92.242 Base-Backbone interact. energy: -0.874 local terms energy: -105.261905 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -29.020 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: 146 Temperature: 1.150000 Total energy: -314.931087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.931087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.931087 (E_RNA) where: Base-Base interactions energy: -219.523 where: short stacking energy: -92.831 Base-Backbone interact. energy: -0.425 local terms energy: -94.983202 where: bonds (distance) C4'-P energy: -7.992 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -27.368 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: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -195.388709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.388709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.388709 (E_RNA) where: Base-Base interactions energy: -116.640 where: short stacking energy: -48.928 Base-Backbone interact. energy: 0.172 local terms energy: -78.921152 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -6.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -259.719861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.719861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.719861 (E_RNA) where: Base-Base interactions energy: -169.072 where: short stacking energy: -81.214 Base-Backbone interact. energy: -0.175 local terms energy: -90.473286 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -115.783054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.783054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.783054 (E_RNA) where: Base-Base interactions energy: -59.046 where: short stacking energy: -36.050 Base-Backbone interact. energy: -0.329 local terms energy: -56.408356 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -16.449 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: 10.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -102.348060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.348060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.348060 (E_RNA) where: Base-Base interactions energy: -33.629 where: short stacking energy: -33.629 Base-Backbone interact. energy: -0.631 local terms energy: -68.088505 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -1.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -377.644606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.644606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.644606 (E_RNA) where: Base-Base interactions energy: -262.626 where: short stacking energy: -120.531 Base-Backbone interact. energy: -0.047 local terms energy: -114.971112 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -386.189670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.189670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.189670 (E_RNA) where: Base-Base interactions energy: -261.343 where: short stacking energy: -117.814 Base-Backbone interact. energy: -0.211 local terms energy: -124.635291 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -378.778266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.778266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.778266 (E_RNA) where: Base-Base interactions energy: -253.299 where: short stacking energy: -114.540 Base-Backbone interact. energy: 0.910 local terms energy: -126.389211 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -342.120955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.120955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.120955 (E_RNA) where: Base-Base interactions energy: -231.165 where: short stacking energy: -94.568 Base-Backbone interact. energy: -0.127 local terms energy: -110.829583 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -31.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -327.561873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.561873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.561873 (E_RNA) where: Base-Base interactions energy: -220.487 where: short stacking energy: -105.252 Base-Backbone interact. energy: -0.206 local terms energy: -106.868639 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -304.063120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.063120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.063120 (E_RNA) where: Base-Base interactions energy: -212.252 where: short stacking energy: -81.151 Base-Backbone interact. energy: 1.690 local terms energy: -93.501096 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -18.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -147.424694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.424694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.424694 (E_RNA) where: Base-Base interactions energy: -81.950 where: short stacking energy: -41.547 Base-Backbone interact. energy: -0.244 local terms energy: -65.230206 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -2.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -270.271560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.271560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.271560 (E_RNA) where: Base-Base interactions energy: -179.438 where: short stacking energy: -59.202 Base-Backbone interact. energy: 0.629 local terms energy: -91.462560 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -13.167 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: 147 Temperature: 1.300000 Total energy: -107.065218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.065218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.065218 (E_RNA) where: Base-Base interactions energy: -44.940 where: short stacking energy: -28.517 Base-Backbone interact. energy: -0.010 local terms energy: -62.114650 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -8.472 flat angles P-C4'-P energy: -11.101 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: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -115.158530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.158530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.158530 (E_RNA) where: Base-Base interactions energy: -41.383 where: short stacking energy: -41.383 Base-Backbone interact. energy: -0.101 local terms energy: -73.674208 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -5.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -392.604305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.604305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.604305 (E_RNA) where: Base-Base interactions energy: -268.142 where: short stacking energy: -118.448 Base-Backbone interact. energy: -0.006 local terms energy: -124.456291 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -17.495 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: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -380.291484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.291484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.291484 (E_RNA) where: Base-Base interactions energy: -256.832 where: short stacking energy: -111.034 Base-Backbone interact. energy: 1.103 local terms energy: -124.561922 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -386.841253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.841253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.841253 (E_RNA) where: Base-Base interactions energy: -263.690 where: short stacking energy: -121.161 Base-Backbone interact. energy: -0.952 local terms energy: -122.199496 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -336.813358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.813358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.813358 (E_RNA) where: Base-Base interactions energy: -221.400 where: short stacking energy: -91.406 Base-Backbone interact. energy: -0.372 local terms energy: -115.040770 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -26.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -331.474096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.474096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.474096 (E_RNA) where: Base-Base interactions energy: -225.959 where: short stacking energy: -85.941 Base-Backbone interact. energy: 0.032 local terms energy: -105.547312 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -24.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -283.051723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.051723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.051723 (E_RNA) where: Base-Base interactions energy: -187.929 where: short stacking energy: -66.868 Base-Backbone interact. energy: -0.280 local terms energy: -94.843559 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -19.552 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: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -307.505167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.505167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.505167 (E_RNA) where: Base-Base interactions energy: -205.762 where: short stacking energy: -87.116 Base-Backbone interact. energy: -0.197 local terms energy: -101.545799 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -22.313 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: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -152.977730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.977730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.977730 (E_RNA) where: Base-Base interactions energy: -69.620 where: short stacking energy: -45.398 Base-Backbone interact. energy: -0.094 local terms energy: -83.264014 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -7.666 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: 148 Temperature: 1.300000 Total energy: -112.531205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.531205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.531205 (E_RNA) where: Base-Base interactions energy: -35.652 where: short stacking energy: -32.576 Base-Backbone interact. energy: 1.326 local terms energy: -78.205649 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -1.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -120.277465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.277465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.277465 (E_RNA) where: Base-Base interactions energy: -51.619 where: short stacking energy: -44.283 Base-Backbone interact. energy: 1.783 local terms energy: -70.441475 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -396.404408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.404408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.404408 (E_RNA) where: Base-Base interactions energy: -270.988 where: short stacking energy: -121.409 Base-Backbone interact. energy: -0.010 local terms energy: -125.406311 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -383.852607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.852607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.852607 (E_RNA) where: Base-Base interactions energy: -254.662 where: short stacking energy: -119.984 Base-Backbone interact. energy: -0.016 local terms energy: -129.174715 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -378.022858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.022858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.022858 (E_RNA) where: Base-Base interactions energy: -256.641 where: short stacking energy: -112.724 Base-Backbone interact. energy: -0.180 local terms energy: -121.201614 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -16.348 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: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -357.679889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.679889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.679889 (E_RNA) where: Base-Base interactions energy: -240.821 where: short stacking energy: -92.307 Base-Backbone interact. energy: -0.457 local terms energy: -116.401382 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -27.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -322.687821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.687821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.687821 (E_RNA) where: Base-Base interactions energy: -220.360 where: short stacking energy: -86.653 Base-Backbone interact. energy: -0.748 local terms energy: -101.579063 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -16.521 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: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -304.786707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.786707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.786707 (E_RNA) where: Base-Base interactions energy: -194.591 where: short stacking energy: -87.276 Base-Backbone interact. energy: -0.121 local terms energy: -110.075451 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -301.160865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.160865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.160865 (E_RNA) where: Base-Base interactions energy: -201.754 where: short stacking energy: -88.479 Base-Backbone interact. energy: -0.183 local terms energy: -99.223079 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -26.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -114.908677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.908677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.908677 (E_RNA) where: Base-Base interactions energy: -42.951 where: short stacking energy: -40.825 Base-Backbone interact. energy: -0.469 local terms energy: -71.489417 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -11.752 flat angles P-C4'-P energy: -9.083 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: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -108.857065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.857065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.857065 (E_RNA) where: Base-Base interactions energy: -35.931 where: short stacking energy: -33.955 Base-Backbone interact. energy: -0.228 local terms energy: -72.697900 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -4.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -108.575441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.575441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.575441 (E_RNA) where: Base-Base interactions energy: -40.012 where: short stacking energy: -40.012 Base-Backbone interact. energy: -0.664 local terms energy: -67.899479 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -0.532 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: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -393.431338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.431338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.431338 (E_RNA) where: Base-Base interactions energy: -267.880 where: short stacking energy: -117.342 Base-Backbone interact. energy: -0.773 local terms energy: -124.777864 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -379.602067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.602067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.602067 (E_RNA) where: Base-Base interactions energy: -261.772 where: short stacking energy: -115.513 Base-Backbone interact. energy: -0.002 local terms energy: -117.828277 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -31.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -352.430982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.430982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.430982 (E_RNA) where: Base-Base interactions energy: -241.161 where: short stacking energy: -98.766 Base-Backbone interact. energy: -0.423 local terms energy: -110.847649 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -30.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -371.078877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.078877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.078877 (E_RNA) where: Base-Base interactions energy: -259.650 where: short stacking energy: -112.653 Base-Backbone interact. energy: -1.429 local terms energy: -110.000069 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -16.230 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: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -328.529569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.529569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.529569 (E_RNA) where: Base-Base interactions energy: -234.809 where: short stacking energy: -98.351 Base-Backbone interact. energy: -0.083 local terms energy: -93.638319 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -24.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -308.666949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.666949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.666949 (E_RNA) where: Base-Base interactions energy: -198.376 where: short stacking energy: -96.152 Base-Backbone interact. energy: -0.278 local terms energy: -110.012354 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -292.873527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.873527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.873527 (E_RNA) where: Base-Base interactions energy: -194.031 where: short stacking energy: -68.376 Base-Backbone interact. energy: -0.106 local terms energy: -98.735628 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -14.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -128.611851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.611851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.611851 (E_RNA) where: Base-Base interactions energy: -57.403 where: short stacking energy: -34.837 Base-Backbone interact. energy: -0.465 local terms energy: -70.743527 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -110.327433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.327433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.327433 (E_RNA) where: Base-Base interactions energy: -46.226 where: short stacking energy: -36.465 Base-Backbone interact. energy: -0.250 local terms energy: -63.852280 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: 4.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -107.262228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.262228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.262228 (E_RNA) where: Base-Base interactions energy: -38.188 where: short stacking energy: -30.386 Base-Backbone interact. energy: 1.097 local terms energy: -70.171944 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -12.773 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: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -397.690418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.690418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.690418 (E_RNA) where: Base-Base interactions energy: -270.884 where: short stacking energy: -120.641 Base-Backbone interact. energy: -0.002 local terms energy: -126.804438 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -388.604520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.604520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.604520 (E_RNA) where: Base-Base interactions energy: -266.424 where: short stacking energy: -124.946 Base-Backbone interact. energy: -0.016 local terms energy: -122.164455 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -352.991736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.991736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.991736 (E_RNA) where: Base-Base interactions energy: -233.543 where: short stacking energy: -106.678 Base-Backbone interact. energy: -1.013 local terms energy: -118.436254 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -34.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -355.791082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.791082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.791082 (E_RNA) where: Base-Base interactions energy: -238.637 where: short stacking energy: -107.785 Base-Backbone interact. energy: -0.413 local terms energy: -116.741264 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -18.517 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: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -329.817343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.817343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.817343 (E_RNA) where: Base-Base interactions energy: -226.391 where: short stacking energy: -101.084 Base-Backbone interact. energy: -2.153 local terms energy: -101.273248 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -306.681921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.681921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.681921 (E_RNA) where: Base-Base interactions energy: -199.737 where: short stacking energy: -93.413 Base-Backbone interact. energy: 0.398 local terms energy: -107.343109 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -27.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -282.300891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.300891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.300891 (E_RNA) where: Base-Base interactions energy: -180.676 where: short stacking energy: -75.230 Base-Backbone interact. energy: -0.690 local terms energy: -100.934698 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -22.485 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: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -130.324732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.324732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.324732 (E_RNA) where: Base-Base interactions energy: -58.297 where: short stacking energy: -34.827 Base-Backbone interact. energy: -0.330 local terms energy: -71.697914 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -5.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -101.724451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.724451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.724451 (E_RNA) where: Base-Base interactions energy: -41.970 where: short stacking energy: -27.718 Base-Backbone interact. energy: -0.715 local terms energy: -59.039657 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -9.796 flat angles P-C4'-P energy: -6.671 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: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -104.083101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.083101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.083101 (E_RNA) where: Base-Base interactions energy: -39.625 where: short stacking energy: -31.966 Base-Backbone interact. energy: -0.299 local terms energy: -64.159630 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: 3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -394.883358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.883358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.883358 (E_RNA) where: Base-Base interactions energy: -267.165 where: short stacking energy: -120.614 Base-Backbone interact. energy: -0.124 local terms energy: -127.593596 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -382.168884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.168884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.168884 (E_RNA) where: Base-Base interactions energy: -256.270 where: short stacking energy: -116.100 Base-Backbone interact. energy: -0.395 local terms energy: -125.503252 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -375.459850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.459850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.459850 (E_RNA) where: Base-Base interactions energy: -251.097 where: short stacking energy: -112.056 Base-Backbone interact. energy: -0.000 local terms energy: -124.362370 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -345.487544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.487544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.487544 (E_RNA) where: Base-Base interactions energy: -232.704 where: short stacking energy: -84.944 Base-Backbone interact. energy: -0.192 local terms energy: -112.591862 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -24.645 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: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -315.695679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.695679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.695679 (E_RNA) where: Base-Base interactions energy: -207.003 where: short stacking energy: -85.983 Base-Backbone interact. energy: -0.359 local terms energy: -108.333753 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -21.510 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: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -329.804910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.804910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.804910 (E_RNA) where: Base-Base interactions energy: -213.534 where: short stacking energy: -86.747 Base-Backbone interact. energy: -0.717 local terms energy: -115.554485 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -32.411 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: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -288.383126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.383126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.383126 (E_RNA) where: Base-Base interactions energy: -193.276 where: short stacking energy: -79.590 Base-Backbone interact. energy: -0.532 local terms energy: -94.575281 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -22.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -131.018911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.018911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.018911 (E_RNA) where: Base-Base interactions energy: -66.509 where: short stacking energy: -41.898 Base-Backbone interact. energy: -0.307 local terms energy: -64.202898 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -5.085 tors. eta vs tors. theta energy: -8.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -103.439017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.439017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.439017 (E_RNA) where: Base-Base interactions energy: -25.330 where: short stacking energy: -25.330 Base-Backbone interact. energy: -0.151 local terms energy: -77.957898 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: 1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -111.104513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.104513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.104513 (E_RNA) where: Base-Base interactions energy: -48.336 where: short stacking energy: -43.262 Base-Backbone interact. energy: 1.034 local terms energy: -63.801994 where: bonds (distance) C4'-P energy: -9.544 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -7.437 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: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -383.588108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.588108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.588108 (E_RNA) where: Base-Base interactions energy: -262.926 where: short stacking energy: -116.398 Base-Backbone interact. energy: 0.507 local terms energy: -121.169055 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -389.153215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.153215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.153215 (E_RNA) where: Base-Base interactions energy: -262.799 where: short stacking energy: -117.097 Base-Backbone interact. energy: -0.305 local terms energy: -126.048767 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -19.853 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: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -377.236868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.236868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.236868 (E_RNA) where: Base-Base interactions energy: -252.607 where: short stacking energy: -114.701 Base-Backbone interact. energy: -0.297 local terms energy: -124.332868 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -38.530 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: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -339.761221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.761221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.761221 (E_RNA) where: Base-Base interactions energy: -222.839 where: short stacking energy: -90.407 Base-Backbone interact. energy: -0.168 local terms energy: -116.754045 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -30.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -300.636372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.636372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.636372 (E_RNA) where: Base-Base interactions energy: -206.000 where: short stacking energy: -86.608 Base-Backbone interact. energy: 0.623 local terms energy: -95.259414 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -23.032 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: 153 Temperature: 1.150000 Total energy: -320.287938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.287938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.287938 (E_RNA) where: Base-Base interactions energy: -216.693 where: short stacking energy: -90.675 Base-Backbone interact. energy: 0.775 local terms energy: -104.369078 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -10.796 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -293.596655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.596655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.596655 (E_RNA) where: Base-Base interactions energy: -184.698 where: short stacking energy: -86.204 Base-Backbone interact. energy: 0.160 local terms energy: -109.058657 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -23.340 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: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -113.642536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.642536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.642536 (E_RNA) where: Base-Base interactions energy: -41.356 where: short stacking energy: -33.692 Base-Backbone interact. energy: -0.599 local terms energy: -71.687826 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -1.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -112.594172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.594172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.594172 (E_RNA) where: Base-Base interactions energy: -35.391 where: short stacking energy: -35.276 Base-Backbone interact. energy: 0.061 local terms energy: -77.263809 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: 2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -114.592256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.592256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.592256 (E_RNA) where: Base-Base interactions energy: -36.872 where: short stacking energy: -36.872 Base-Backbone interact. energy: -0.079 local terms energy: -77.641377 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -4.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -390.002745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.002745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.002745 (E_RNA) where: Base-Base interactions energy: -262.946 where: short stacking energy: -124.821 Base-Backbone interact. energy: -0.759 local terms energy: -126.296882 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -383.411380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.411380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.411380 (E_RNA) where: Base-Base interactions energy: -256.427 where: short stacking energy: -116.857 Base-Backbone interact. energy: -0.104 local terms energy: -126.880931 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -36.835 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: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -388.054361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.054361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.054361 (E_RNA) where: Base-Base interactions energy: -258.836 where: short stacking energy: -122.310 Base-Backbone interact. energy: -0.017 local terms energy: -129.201465 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -334.890539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.890539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.890539 (E_RNA) where: Base-Base interactions energy: -224.330 where: short stacking energy: -93.147 Base-Backbone interact. energy: -0.119 local terms energy: -110.440772 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -29.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -284.924050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.924050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.924050 (E_RNA) where: Base-Base interactions energy: -180.593 where: short stacking energy: -84.370 Base-Backbone interact. energy: -0.206 local terms energy: -104.125479 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -316.740044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.740044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.740044 (E_RNA) where: Base-Base interactions energy: -213.362 where: short stacking energy: -82.056 Base-Backbone interact. energy: -0.112 local terms energy: -103.266171 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -12.280 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: 154 Temperature: 1.200000 Total energy: -265.030596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.030596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.030596 (E_RNA) where: Base-Base interactions energy: -170.470 where: short stacking energy: -81.605 Base-Backbone interact. energy: -0.394 local terms energy: -94.166542 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -21.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -126.549753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.549753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.549753 (E_RNA) where: Base-Base interactions energy: -48.626 where: short stacking energy: -44.828 Base-Backbone interact. energy: 0.759 local terms energy: -78.683323 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -8.094 tors. eta vs tors. theta energy: -6.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -107.767849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.767849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.767849 (E_RNA) where: Base-Base interactions energy: -39.636 where: short stacking energy: -17.666 Base-Backbone interact. energy: -0.963 local terms energy: -67.169488 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: 4.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -110.951389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.951389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.951389 (E_RNA) where: Base-Base interactions energy: -37.114 where: short stacking energy: -35.944 Base-Backbone interact. energy: -0.466 local terms energy: -73.371203 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -6.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -386.467724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.467724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.467724 (E_RNA) where: Base-Base interactions energy: -265.377 where: short stacking energy: -120.817 Base-Backbone interact. energy: -0.248 local terms energy: -120.842694 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -34.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -376.386190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.386190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.386190 (E_RNA) where: Base-Base interactions energy: -261.436 where: short stacking energy: -111.831 Base-Backbone interact. energy: -0.041 local terms energy: -114.909351 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -33.244 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: 155 Temperature: 1.000000 Total energy: -375.400434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.400434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.400434 (E_RNA) where: Base-Base interactions energy: -254.307 where: short stacking energy: -107.739 Base-Backbone interact. energy: -0.607 local terms energy: -120.486763 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -312.217035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.217035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.217035 (E_RNA) where: Base-Base interactions energy: -205.261 where: short stacking energy: -92.594 Base-Backbone interact. energy: -0.470 local terms energy: -106.486051 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -24.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -332.446931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.446931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.446931 (E_RNA) where: Base-Base interactions energy: -225.725 where: short stacking energy: -102.084 Base-Backbone interact. energy: -0.002 local terms energy: -106.719735 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -310.521139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.521139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.521139 (E_RNA) where: Base-Base interactions energy: -206.107 where: short stacking energy: -93.710 Base-Backbone interact. energy: -0.367 local terms energy: -104.046793 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -23.802 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: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -267.470760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.470760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.470760 (E_RNA) where: Base-Base interactions energy: -169.870 where: short stacking energy: -71.589 Base-Backbone interact. energy: -0.047 local terms energy: -97.553082 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -19.330 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: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -135.402566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.402566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.402566 (E_RNA) where: Base-Base interactions energy: -55.777 where: short stacking energy: -49.515 Base-Backbone interact. energy: -0.140 local terms energy: -79.485221 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -131.750202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.750202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.750202 (E_RNA) where: Base-Base interactions energy: -59.561 where: short stacking energy: -23.303 Base-Backbone interact. energy: -1.264 local terms energy: -70.925457 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -13.505 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: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -110.180483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.180483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.180483 (E_RNA) where: Base-Base interactions energy: -39.708 where: short stacking energy: -37.614 Base-Backbone interact. energy: -0.278 local terms energy: -70.194994 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -8.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -397.151469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.151469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.151469 (E_RNA) where: Base-Base interactions energy: -269.801 where: short stacking energy: -123.552 Base-Backbone interact. energy: -0.632 local terms energy: -126.718563 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -391.939662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.939662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.939662 (E_RNA) where: Base-Base interactions energy: -267.708 where: short stacking energy: -120.162 Base-Backbone interact. energy: -0.171 local terms energy: -124.060452 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -32.439 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: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -324.345621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.345621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.345621 (E_RNA) where: Base-Base interactions energy: -213.962 where: short stacking energy: -95.591 Base-Backbone interact. energy: -0.149 local terms energy: -110.235000 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -366.368642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.368642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.368642 (E_RNA) where: Base-Base interactions energy: -249.856 where: short stacking energy: -115.183 Base-Backbone interact. energy: -0.926 local terms energy: -115.586271 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -33.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -327.184605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.184605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.184605 (E_RNA) where: Base-Base interactions energy: -220.312 where: short stacking energy: -99.210 Base-Backbone interact. energy: 0.335 local terms energy: -107.208435 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -28.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -320.583615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.583615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.583615 (E_RNA) where: Base-Base interactions energy: -211.259 where: short stacking energy: -75.015 Base-Backbone interact. energy: -0.092 local terms energy: -109.232958 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -25.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -264.208449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.208449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.208449 (E_RNA) where: Base-Base interactions energy: -168.831 where: short stacking energy: -84.004 Base-Backbone interact. energy: -0.175 local terms energy: -95.202175 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -190.091012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.091012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.091012 (E_RNA) where: Base-Base interactions energy: -88.764 where: short stacking energy: -43.260 Base-Backbone interact. energy: 0.186 local terms energy: -101.513433 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -13.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -112.521291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.521291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.521291 (E_RNA) where: Base-Base interactions energy: -36.986 where: short stacking energy: -36.892 Base-Backbone interact. energy: -0.208 local terms energy: -75.326618 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -11.927 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: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -104.115060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.115060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.115060 (E_RNA) where: Base-Base interactions energy: -37.258 where: short stacking energy: -29.307 Base-Backbone interact. energy: 0.400 local terms energy: -67.257859 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: 0.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -395.789656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.789656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.789656 (E_RNA) where: Base-Base interactions energy: -275.405 where: short stacking energy: -120.743 Base-Backbone interact. energy: -0.003 local terms energy: -120.382078 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -380.806182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.806182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.806182 (E_RNA) where: Base-Base interactions energy: -255.588 where: short stacking energy: -114.281 Base-Backbone interact. energy: 1.577 local terms energy: -126.794896 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -31.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -335.978812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.978812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.978812 (E_RNA) where: Base-Base interactions energy: -228.895 where: short stacking energy: -114.141 Base-Backbone interact. energy: -1.547 local terms energy: -105.536598 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -9.767 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -14.306 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: 4, replica: 10 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -330.321846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.321846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.321846 (E_RNA) where: Base-Base interactions energy: -223.419 where: short stacking energy: -91.478 Base-Backbone interact. energy: -0.049 local terms energy: -106.853541 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -347.874062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.874062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.874062 (E_RNA) where: Base-Base interactions energy: -241.470 where: short stacking energy: -109.351 Base-Backbone interact. energy: -0.083 local terms energy: -106.321247 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -31.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -305.653561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.653561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.653561 (E_RNA) where: Base-Base interactions energy: -218.429 where: short stacking energy: -83.859 Base-Backbone interact. energy: -0.058 local terms energy: -87.166329 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -19.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -248.923770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.923770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.923770 (E_RNA) where: Base-Base interactions energy: -159.066 where: short stacking energy: -58.577 Base-Backbone interact. energy: -0.508 local terms energy: -89.349805 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -9.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -156.136084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.136084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.136084 (E_RNA) where: Base-Base interactions energy: -85.481 where: short stacking energy: -53.230 Base-Backbone interact. energy: 1.449 local terms energy: -72.103487 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -5.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -117.778602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.778602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.778602 (E_RNA) where: Base-Base interactions energy: -51.662 where: short stacking energy: -41.661 Base-Backbone interact. energy: -0.327 local terms energy: -65.788857 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -5.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -117.050724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.050724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.050724 (E_RNA) where: Base-Base interactions energy: -45.258 where: short stacking energy: -21.908 Base-Backbone interact. energy: -0.451 local terms energy: -71.341617 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -0.774 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: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -390.799470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.799470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.799470 (E_RNA) where: Base-Base interactions energy: -266.483 where: short stacking energy: -119.371 Base-Backbone interact. energy: -0.005 local terms energy: -124.310842 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -383.079322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.079322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.079322 (E_RNA) where: Base-Base interactions energy: -265.359 where: short stacking energy: -118.255 Base-Backbone interact. energy: -1.055 local terms energy: -116.665106 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -344.194176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.194176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.194176 (E_RNA) where: Base-Base interactions energy: -233.448 where: short stacking energy: -98.048 Base-Backbone interact. energy: -0.017 local terms energy: -110.728404 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -28.899 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: 158 Temperature: 1.050000 Total energy: -316.900865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.900865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.900865 (E_RNA) where: Base-Base interactions energy: -203.965 where: short stacking energy: -87.229 Base-Backbone interact. energy: 0.391 local terms energy: -113.327205 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -16.806 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: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -375.289942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.289942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.289942 (E_RNA) where: Base-Base interactions energy: -252.585 where: short stacking energy: -115.419 Base-Backbone interact. energy: -0.166 local terms energy: -122.538906 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -311.550546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.550546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.550546 (E_RNA) where: Base-Base interactions energy: -194.784 where: short stacking energy: -91.689 Base-Backbone interact. energy: -0.590 local terms energy: -116.176444 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -254.469056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.469056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.469056 (E_RNA) where: Base-Base interactions energy: -155.011 where: short stacking energy: -54.580 Base-Backbone interact. energy: -0.051 local terms energy: -99.407258 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -12.292 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: 158 Temperature: 1.250000 Total energy: -132.969415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.969415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.969415 (E_RNA) where: Base-Base interactions energy: -54.491 where: short stacking energy: -43.538 Base-Backbone interact. energy: 1.265 local terms energy: -79.742976 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -14.207 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: 158 Temperature: 1.300000 Total energy: -113.783363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.783363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.783363 (E_RNA) where: Base-Base interactions energy: -45.325 where: short stacking energy: -44.374 Base-Backbone interact. energy: -0.281 local terms energy: -68.177544 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -3.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -110.464399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.464399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.464399 (E_RNA) where: Base-Base interactions energy: -38.180 where: short stacking energy: -37.222 Base-Backbone interact. energy: -0.324 local terms energy: -71.960453 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -7.195 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: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -394.378578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.378578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.378578 (E_RNA) where: Base-Base interactions energy: -267.125 where: short stacking energy: -125.805 Base-Backbone interact. energy: -0.002 local terms energy: -127.251767 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -384.138519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.138519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.138519 (E_RNA) where: Base-Base interactions energy: -260.547 where: short stacking energy: -116.716 Base-Backbone interact. energy: -0.133 local terms energy: -123.457976 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -352.327855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.327855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.327855 (E_RNA) where: Base-Base interactions energy: -233.942 where: short stacking energy: -94.866 Base-Backbone interact. energy: 1.933 local terms energy: -120.319042 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -30.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -368.990908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.990908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.990908 (E_RNA) where: Base-Base interactions energy: -253.813 where: short stacking energy: -110.176 Base-Backbone interact. energy: -0.364 local terms energy: -114.813965 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -299.189156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.189156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.189156 (E_RNA) where: Base-Base interactions energy: -196.341 where: short stacking energy: -83.719 Base-Backbone interact. energy: -0.838 local terms energy: -102.010394 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -21.529 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: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -331.170771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.170771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.170771 (E_RNA) where: Base-Base interactions energy: -226.721 where: short stacking energy: -94.439 Base-Backbone interact. energy: -0.386 local terms energy: -104.063109 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -30.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -253.494698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.494698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.494698 (E_RNA) where: Base-Base interactions energy: -174.439 where: short stacking energy: -71.417 Base-Backbone interact. energy: -0.276 local terms energy: -78.779556 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -17.186 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -18.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -170.873780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.873780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.873780 (E_RNA) where: Base-Base interactions energy: -100.033 where: short stacking energy: -52.263 Base-Backbone interact. energy: -0.585 local terms energy: -70.255924 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -6.076 tors. eta vs tors. theta energy: -9.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -113.589523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.589523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.589523 (E_RNA) where: Base-Base interactions energy: -45.145 where: short stacking energy: -38.495 Base-Backbone interact. energy: -1.058 local terms energy: -67.386760 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -4.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -99.372615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.372615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.372615 (E_RNA) where: Base-Base interactions energy: -35.138 where: short stacking energy: -33.620 Base-Backbone interact. energy: -0.732 local terms energy: -63.502511 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: 5.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -391.008268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.008268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.008268 (E_RNA) where: Base-Base interactions energy: -262.519 where: short stacking energy: -123.171 Base-Backbone interact. energy: -0.511 local terms energy: -127.978997 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -17.010 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: 160 Temperature: 0.950000 Total energy: -383.451049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.451049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.451049 (E_RNA) where: Base-Base interactions energy: -259.450 where: short stacking energy: -112.336 Base-Backbone interact. energy: -0.141 local terms energy: -123.860326 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -15.796 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: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -384.395659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.395659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.395659 (E_RNA) where: Base-Base interactions energy: -253.429 where: short stacking energy: -116.271 Base-Backbone interact. energy: -0.393 local terms energy: -130.573065 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -342.542213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.542213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.542213 (E_RNA) where: Base-Base interactions energy: -235.794 where: short stacking energy: -90.276 Base-Backbone interact. energy: -0.095 local terms energy: -106.653272 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -28.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -327.096513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.096513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.096513 (E_RNA) where: Base-Base interactions energy: -210.466 where: short stacking energy: -96.562 Base-Backbone interact. energy: -0.119 local terms energy: -116.511506 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -29.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -294.014680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.014680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.014680 (E_RNA) where: Base-Base interactions energy: -187.770 where: short stacking energy: -73.691 Base-Backbone interact. energy: -0.214 local terms energy: -106.030827 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -25.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -263.905438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.905438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.905438 (E_RNA) where: Base-Base interactions energy: -171.177 where: short stacking energy: -79.332 Base-Backbone interact. energy: -0.128 local terms energy: -92.600275 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -18.126 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: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -193.749919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.749919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.749919 (E_RNA) where: Base-Base interactions energy: -104.307 where: short stacking energy: -58.817 Base-Backbone interact. energy: -0.339 local terms energy: -89.103596 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -17.397 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: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -123.999089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.999089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.999089 (E_RNA) where: Base-Base interactions energy: -56.189 where: short stacking energy: -53.334 Base-Backbone interact. energy: -0.157 local terms energy: -67.653031 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -9.551 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: 160 Temperature: 1.350000 Total energy: -101.818669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.818669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.818669 (E_RNA) where: Base-Base interactions energy: -35.483 where: short stacking energy: -27.928 Base-Backbone interact. energy: 0.979 local terms energy: -67.314171 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: 0.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -392.706561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.706561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.706561 (E_RNA) where: Base-Base interactions energy: -264.451 where: short stacking energy: -125.044 Base-Backbone interact. energy: -0.830 local terms energy: -127.424753 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -391.302892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.302892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.302892 (E_RNA) where: Base-Base interactions energy: -261.736 where: short stacking energy: -122.853 Base-Backbone interact. energy: -0.722 local terms energy: -128.844758 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -18.971 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: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -380.255867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.255867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.255867 (E_RNA) where: Base-Base interactions energy: -259.663 where: short stacking energy: -110.723 Base-Backbone interact. energy: 0.360 local terms energy: -120.952419 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -342.964882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.964882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.964882 (E_RNA) where: Base-Base interactions energy: -237.847 where: short stacking energy: -98.844 Base-Backbone interact. energy: -0.043 local terms energy: -105.075148 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -29.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -335.861038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.861038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.861038 (E_RNA) where: Base-Base interactions energy: -224.487 where: short stacking energy: -100.649 Base-Backbone interact. energy: -0.306 local terms energy: -111.068474 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -305.348079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.348079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.348079 (E_RNA) where: Base-Base interactions energy: -200.523 where: short stacking energy: -87.076 Base-Backbone interact. energy: -1.156 local terms energy: -103.669042 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -23.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -252.100539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.100539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.100539 (E_RNA) where: Base-Base interactions energy: -162.478 where: short stacking energy: -69.981 Base-Backbone interact. energy: -0.787 local terms energy: -88.834771 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -11.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -133.002628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.002628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.002628 (E_RNA) where: Base-Base interactions energy: -51.163 where: short stacking energy: -46.908 Base-Backbone interact. energy: -0.084 local terms energy: -81.755991 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -9.633 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: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -115.500090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.500090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.500090 (E_RNA) where: Base-Base interactions energy: -57.933 where: short stacking energy: -33.717 Base-Backbone interact. energy: -0.319 local terms energy: -57.248288 where: bonds (distance) C4'-P energy: -10.905 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: 3.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -114.354894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.354894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.354894 (E_RNA) where: Base-Base interactions energy: -41.147 where: short stacking energy: -21.012 Base-Backbone interact. energy: 0.027 local terms energy: -73.235163 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: 3.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -393.673499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.673499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.673499 (E_RNA) where: Base-Base interactions energy: -274.013 where: short stacking energy: -127.584 Base-Backbone interact. energy: -0.012 local terms energy: -119.648820 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -388.507725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.507725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.507725 (E_RNA) where: Base-Base interactions energy: -264.222 where: short stacking energy: -123.899 Base-Backbone interact. energy: -0.003 local terms energy: -124.283214 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -19.585 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: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -372.561908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.561908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.561908 (E_RNA) where: Base-Base interactions energy: -249.598 where: short stacking energy: -107.446 Base-Backbone interact. energy: -0.860 local terms energy: -122.103165 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -340.410692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.410692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.410692 (E_RNA) where: Base-Base interactions energy: -229.587 where: short stacking energy: -94.173 Base-Backbone interact. energy: -0.531 local terms energy: -110.292963 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -331.112283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.112283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.112283 (E_RNA) where: Base-Base interactions energy: -225.994 where: short stacking energy: -102.687 Base-Backbone interact. energy: -0.061 local terms energy: -105.056986 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -314.092101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.092101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.092101 (E_RNA) where: Base-Base interactions energy: -208.773 where: short stacking energy: -89.388 Base-Backbone interact. energy: -0.237 local terms energy: -105.082759 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -25.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -259.243167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.243167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.243167 (E_RNA) where: Base-Base interactions energy: -155.397 where: short stacking energy: -71.003 Base-Backbone interact. energy: -0.178 local terms energy: -103.667540 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -19.940 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: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -128.076176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.076176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.076176 (E_RNA) where: Base-Base interactions energy: -50.892 where: short stacking energy: -34.150 Base-Backbone interact. energy: 0.046 local terms energy: -77.230424 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: 1.567 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: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -128.672033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.672033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.672033 (E_RNA) where: Base-Base interactions energy: -52.318 where: short stacking energy: -48.987 Base-Backbone interact. energy: -0.531 local terms energy: -75.822515 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -5.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -117.282103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.282103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.282103 (E_RNA) where: Base-Base interactions energy: -44.949 where: short stacking energy: -38.275 Base-Backbone interact. energy: 0.973 local terms energy: -73.305436 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -401.949814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.949814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.949814 (E_RNA) where: Base-Base interactions energy: -269.243 where: short stacking energy: -125.660 Base-Backbone interact. energy: -0.434 local terms energy: -132.272709 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -20.889 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: 163 Temperature: 0.950000 Total energy: -389.555324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.555324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.555324 (E_RNA) where: Base-Base interactions energy: -276.157 where: short stacking energy: -121.551 Base-Backbone interact. energy: -0.151 local terms energy: -113.247625 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -369.541187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.541187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.541187 (E_RNA) where: Base-Base interactions energy: -247.839 where: short stacking energy: -106.435 Base-Backbone interact. energy: -0.523 local terms energy: -121.178922 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -347.029877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.029877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.029877 (E_RNA) where: Base-Base interactions energy: -228.240 where: short stacking energy: -92.943 Base-Backbone interact. energy: 0.709 local terms energy: -119.498454 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -339.869113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.869113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.869113 (E_RNA) where: Base-Base interactions energy: -238.194 where: short stacking energy: -86.405 Base-Backbone interact. energy: -0.168 local terms energy: -101.506964 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -26.746 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: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -293.992842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.992842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.992842 (E_RNA) where: Base-Base interactions energy: -205.077 where: short stacking energy: -78.919 Base-Backbone interact. energy: 1.099 local terms energy: -90.014395 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -263.346506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.346506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.346506 (E_RNA) where: Base-Base interactions energy: -176.588 where: short stacking energy: -80.158 Base-Backbone interact. energy: -0.139 local terms energy: -86.619638 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -11.761 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -21.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -124.415657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.415657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.415657 (E_RNA) where: Base-Base interactions energy: -51.546 where: short stacking energy: -28.224 Base-Backbone interact. energy: -2.045 local terms energy: -70.824902 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -0.774 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: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -129.990828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.990828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.990828 (E_RNA) where: Base-Base interactions energy: -52.490 where: short stacking energy: -52.490 Base-Backbone interact. energy: -0.222 local terms energy: -77.279773 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -12.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -106.240652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.240652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.240652 (E_RNA) where: Base-Base interactions energy: -38.888 where: short stacking energy: -33.640 Base-Backbone interact. energy: -0.600 local terms energy: -66.752382 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -5.438 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -396.613958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.613958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.613958 (E_RNA) where: Base-Base interactions energy: -276.047 where: short stacking energy: -125.670 Base-Backbone interact. energy: -0.007 local terms energy: -120.559970 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -397.522865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.522865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.522865 (E_RNA) where: Base-Base interactions energy: -273.353 where: short stacking energy: -118.658 Base-Backbone interact. energy: -0.169 local terms energy: -124.000344 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -351.312147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.312147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.312147 (E_RNA) where: Base-Base interactions energy: -238.778 where: short stacking energy: -97.136 Base-Backbone interact. energy: -0.005 local terms energy: -112.529385 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -363.914643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.914643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.914643 (E_RNA) where: Base-Base interactions energy: -250.991 where: short stacking energy: -107.326 Base-Backbone interact. energy: -0.008 local terms energy: -112.915708 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -12.022 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -346.300975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.300975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.300975 (E_RNA) where: Base-Base interactions energy: -234.832 where: short stacking energy: -93.599 Base-Backbone interact. energy: -0.189 local terms energy: -111.279461 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -30.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -298.386529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.386529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.386529 (E_RNA) where: Base-Base interactions energy: -202.690 where: short stacking energy: -81.289 Base-Backbone interact. energy: -1.221 local terms energy: -94.476150 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -20.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -254.922579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.922579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.922579 (E_RNA) where: Base-Base interactions energy: -173.307 where: short stacking energy: -75.026 Base-Backbone interact. energy: -0.198 local terms energy: -81.417547 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -17.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -116.304198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.304198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.304198 (E_RNA) where: Base-Base interactions energy: -45.862 where: short stacking energy: -32.628 Base-Backbone interact. energy: -0.273 local terms energy: -70.168900 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: 5.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -115.394087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.394087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.394087 (E_RNA) where: Base-Base interactions energy: -38.099 where: short stacking energy: -37.442 Base-Backbone interact. energy: 1.627 local terms energy: -78.922079 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -1.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -114.107368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.107368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.107368 (E_RNA) where: Base-Base interactions energy: -53.202 where: short stacking energy: -47.234 Base-Backbone interact. energy: 1.063 local terms energy: -61.968402 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -1.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -400.897742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.897742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.897742 (E_RNA) where: Base-Base interactions energy: -272.765 where: short stacking energy: -121.841 Base-Backbone interact. energy: -0.003 local terms energy: -128.129999 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -386.578615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.578615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.578615 (E_RNA) where: Base-Base interactions energy: -264.404 where: short stacking energy: -117.464 Base-Backbone interact. energy: -0.085 local terms energy: -122.089729 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -348.165101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.165101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.165101 (E_RNA) where: Base-Base interactions energy: -225.478 where: short stacking energy: -100.479 Base-Backbone interact. energy: -0.676 local terms energy: -122.011099 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -346.624273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.624273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.624273 (E_RNA) where: Base-Base interactions energy: -237.981 where: short stacking energy: -99.401 Base-Backbone interact. energy: -0.076 local terms energy: -108.567027 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -29.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -362.111953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.111953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.111953 (E_RNA) where: Base-Base interactions energy: -243.024 where: short stacking energy: -108.965 Base-Backbone interact. energy: -0.033 local terms energy: -119.055081 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -301.166567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.166567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.166567 (E_RNA) where: Base-Base interactions energy: -196.865 where: short stacking energy: -89.469 Base-Backbone interact. energy: -1.073 local terms energy: -103.228063 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -23.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -296.575325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.575325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.575325 (E_RNA) where: Base-Base interactions energy: -208.159 where: short stacking energy: -87.392 Base-Backbone interact. energy: -0.173 local terms energy: -88.243415 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -24.300 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: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -122.365255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.365255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.365255 (E_RNA) where: Base-Base interactions energy: -54.991 where: short stacking energy: -29.577 Base-Backbone interact. energy: 1.515 local terms energy: -68.888651 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: 2.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -117.001243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.001243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.001243 (E_RNA) where: Base-Base interactions energy: -40.515 where: short stacking energy: -40.515 Base-Backbone interact. energy: -0.273 local terms energy: -76.213778 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -122.928346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.928346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.928346 (E_RNA) where: Base-Base interactions energy: -47.792 where: short stacking energy: -28.225 Base-Backbone interact. energy: -0.419 local terms energy: -74.716397 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -387.298821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.298821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.298821 (E_RNA) where: Base-Base interactions energy: -262.064 where: short stacking energy: -119.550 Base-Backbone interact. energy: -0.000 local terms energy: -125.234685 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -16.965 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: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -391.981970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.981970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.981970 (E_RNA) where: Base-Base interactions energy: -264.389 where: short stacking energy: -109.457 Base-Backbone interact. energy: -0.093 local terms energy: -127.499802 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -39.513 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: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -342.580911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.580911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.580911 (E_RNA) where: Base-Base interactions energy: -217.641 where: short stacking energy: -93.315 Base-Backbone interact. energy: -1.049 local terms energy: -123.890845 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -16.880 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: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -338.943772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.943772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.943772 (E_RNA) where: Base-Base interactions energy: -233.087 where: short stacking energy: -91.799 Base-Backbone interact. energy: -0.516 local terms energy: -105.340230 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -24.453 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: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -354.386112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.386112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.386112 (E_RNA) where: Base-Base interactions energy: -235.398 where: short stacking energy: -105.393 Base-Backbone interact. energy: 0.862 local terms energy: -119.850853 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -32.820 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: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -300.943834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.943834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.943834 (E_RNA) where: Base-Base interactions energy: -187.256 where: short stacking energy: -77.512 Base-Backbone interact. energy: -0.754 local terms energy: -112.933250 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -29.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -309.061143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.061143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.061143 (E_RNA) where: Base-Base interactions energy: -212.893 where: short stacking energy: -89.411 Base-Backbone interact. energy: -0.046 local terms energy: -96.122359 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -26.003 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: 166 Temperature: 1.250000 Total energy: -127.871468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.871468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.871468 (E_RNA) where: Base-Base interactions energy: -54.043 where: short stacking energy: -41.007 Base-Backbone interact. energy: 0.467 local terms energy: -74.295309 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -11.640 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: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -125.635188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.635188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.635188 (E_RNA) where: Base-Base interactions energy: -60.966 where: short stacking energy: -42.024 Base-Backbone interact. energy: -1.582 local terms energy: -63.086595 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -4.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -101.634924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.634924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.634924 (E_RNA) where: Base-Base interactions energy: -42.699 where: short stacking energy: -33.279 Base-Backbone interact. energy: -0.272 local terms energy: -58.664320 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -12.109 flat angles P-C4'-P energy: -4.761 tors. eta vs tors. theta energy: -6.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -393.962435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.962435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.962435 (E_RNA) where: Base-Base interactions energy: -274.378 where: short stacking energy: -125.522 Base-Backbone interact. energy: -0.001 local terms energy: -119.583561 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -15.998 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: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -363.048154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.048154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.048154 (E_RNA) where: Base-Base interactions energy: -253.328 where: short stacking energy: -115.650 Base-Backbone interact. energy: -0.057 local terms energy: -109.662777 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -31.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -382.751332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.751332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.751332 (E_RNA) where: Base-Base interactions energy: -263.454 where: short stacking energy: -117.370 Base-Backbone interact. energy: -0.296 local terms energy: -119.001326 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -365.682474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.682474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.682474 (E_RNA) where: Base-Base interactions energy: -247.101 where: short stacking energy: -113.094 Base-Backbone interact. energy: -0.004 local terms energy: -118.577386 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -316.386292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.386292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.386292 (E_RNA) where: Base-Base interactions energy: -208.436 where: short stacking energy: -79.660 Base-Backbone interact. energy: -0.678 local terms energy: -107.272117 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -19.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -306.097599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.097599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.097599 (E_RNA) where: Base-Base interactions energy: -211.991 where: short stacking energy: -84.225 Base-Backbone interact. energy: -0.356 local terms energy: -93.750188 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -21.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -292.512575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.512575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.512575 (E_RNA) where: Base-Base interactions energy: -190.609 where: short stacking energy: -81.711 Base-Backbone interact. energy: 0.790 local terms energy: -102.693653 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -122.766335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.766335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.766335 (E_RNA) where: Base-Base interactions energy: -45.858 where: short stacking energy: -44.249 Base-Backbone interact. energy: -0.077 local terms energy: -76.831462 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -122.386374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.386374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.386374 (E_RNA) where: Base-Base interactions energy: -49.843 where: short stacking energy: -42.231 Base-Backbone interact. energy: -0.321 local terms energy: -72.221902 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -14.393 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: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -119.292093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.292093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.292093 (E_RNA) where: Base-Base interactions energy: -44.143 where: short stacking energy: -34.427 Base-Backbone interact. energy: -0.367 local terms energy: -74.781664 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -3.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -388.198183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.198183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.198183 (E_RNA) where: Base-Base interactions energy: -265.564 where: short stacking energy: -121.807 Base-Backbone interact. energy: -0.045 local terms energy: -122.589159 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -355.688272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.688272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.688272 (E_RNA) where: Base-Base interactions energy: -247.334 where: short stacking energy: -100.471 Base-Backbone interact. energy: -0.432 local terms energy: -107.922397 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -28.824 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: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -379.736067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.736067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.736067 (E_RNA) where: Base-Base interactions energy: -256.158 where: short stacking energy: -116.569 Base-Backbone interact. energy: -0.595 local terms energy: -122.983259 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -360.318594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.318594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.318594 (E_RNA) where: Base-Base interactions energy: -240.466 where: short stacking energy: -105.091 Base-Backbone interact. energy: -0.679 local terms energy: -119.173317 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -332.331403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.331403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.331403 (E_RNA) where: Base-Base interactions energy: -223.519 where: short stacking energy: -93.496 Base-Backbone interact. energy: -0.156 local terms energy: -108.656463 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -322.286496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.286496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.286496 (E_RNA) where: Base-Base interactions energy: -212.426 where: short stacking energy: -91.590 Base-Backbone interact. energy: -1.173 local terms energy: -108.687233 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -27.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -287.001508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.001508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.001508 (E_RNA) where: Base-Base interactions energy: -186.317 where: short stacking energy: -78.513 Base-Backbone interact. energy: -1.032 local terms energy: -99.653027 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -23.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -121.082379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.082379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.082379 (E_RNA) where: Base-Base interactions energy: -54.643 where: short stacking energy: -46.743 Base-Backbone interact. energy: 0.584 local terms energy: -67.022638 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -13.935 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: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -127.264614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.264614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.264614 (E_RNA) where: Base-Base interactions energy: -51.738 where: short stacking energy: -37.545 Base-Backbone interact. energy: -0.160 local terms energy: -75.366902 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -15.108 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: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -125.122839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.122839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.122839 (E_RNA) where: Base-Base interactions energy: -47.454 where: short stacking energy: -45.665 Base-Backbone interact. energy: 1.048 local terms energy: -78.716450 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -5.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -386.160771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.160771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.160771 (E_RNA) where: Base-Base interactions energy: -264.169 where: short stacking energy: -119.950 Base-Backbone interact. energy: -1.221 local terms energy: -120.771390 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -378.217763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.217763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.217763 (E_RNA) where: Base-Base interactions energy: -255.135 where: short stacking energy: -117.910 Base-Backbone interact. energy: 0.185 local terms energy: -123.267968 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -353.473957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.473957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.473957 (E_RNA) where: Base-Base interactions energy: -247.823 where: short stacking energy: -96.080 Base-Backbone interact. energy: -0.043 local terms energy: -105.607840 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -29.307 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: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -370.595864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.595864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.595864 (E_RNA) where: Base-Base interactions energy: -256.030 where: short stacking energy: -114.557 Base-Backbone interact. energy: -0.004 local terms energy: -114.562023 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -323.579456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.579456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.579456 (E_RNA) where: Base-Base interactions energy: -221.491 where: short stacking energy: -101.505 Base-Backbone interact. energy: -0.169 local terms energy: -101.919140 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -253.875624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.875624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.875624 (E_RNA) where: Base-Base interactions energy: -153.686 where: short stacking energy: -69.795 Base-Backbone interact. energy: -0.320 local terms energy: -99.869211 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -15.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -285.728514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.728514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.728514 (E_RNA) where: Base-Base interactions energy: -188.865 where: short stacking energy: -77.024 Base-Backbone interact. energy: 0.253 local terms energy: -97.115571 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -21.361 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: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -130.381669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.381669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.381669 (E_RNA) where: Base-Base interactions energy: -42.864 where: short stacking energy: -41.035 Base-Backbone interact. energy: -0.214 local terms energy: -87.303692 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -11.238 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: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -121.310936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.310936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.310936 (E_RNA) where: Base-Base interactions energy: -50.877 where: short stacking energy: -34.453 Base-Backbone interact. energy: -0.245 local terms energy: -70.189110 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -3.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -104.336028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.336028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.336028 (E_RNA) where: Base-Base interactions energy: -46.778 where: short stacking energy: -32.079 Base-Backbone interact. energy: -0.513 local terms energy: -57.044897 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -11.291 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: 2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -394.030272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.030272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.030272 (E_RNA) where: Base-Base interactions energy: -271.048 where: short stacking energy: -118.502 Base-Backbone interact. energy: -0.610 local terms energy: -122.372438 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -378.217377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.217377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.217377 (E_RNA) where: Base-Base interactions energy: -262.559 where: short stacking energy: -119.232 Base-Backbone interact. energy: -0.591 local terms energy: -115.067637 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -13.240 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: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -360.366464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.366464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.366464 (E_RNA) where: Base-Base interactions energy: -244.510 where: short stacking energy: -94.217 Base-Backbone interact. energy: -0.141 local terms energy: -115.715392 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -27.020 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: 170 Temperature: 1.050000 Total energy: -378.420410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.420410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.420410 (E_RNA) where: Base-Base interactions energy: -251.333 where: short stacking energy: -108.622 Base-Backbone interact. energy: -2.320 local terms energy: -124.767485 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -331.018143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.018143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.018143 (E_RNA) where: Base-Base interactions energy: -231.530 where: short stacking energy: -93.301 Base-Backbone interact. energy: 0.416 local terms energy: -99.904351 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -25.730 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: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -232.843464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.843464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.843464 (E_RNA) where: Base-Base interactions energy: -149.501 where: short stacking energy: -60.963 Base-Backbone interact. energy: 0.087 local terms energy: -83.428855 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -10.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -299.927962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.927962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.927962 (E_RNA) where: Base-Base interactions energy: -197.365 where: short stacking energy: -82.980 Base-Backbone interact. energy: -0.234 local terms energy: -102.329269 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -21.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -113.198103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.198103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.198103 (E_RNA) where: Base-Base interactions energy: -46.248 where: short stacking energy: -35.531 Base-Backbone interact. energy: -0.169 local terms energy: -66.781145 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -2.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -136.165801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.165801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.165801 (E_RNA) where: Base-Base interactions energy: -64.777 where: short stacking energy: -41.697 Base-Backbone interact. energy: -0.875 local terms energy: -70.513757 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -5.335 tors. eta vs tors. theta energy: -6.994 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: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -115.804332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.804332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.804332 (E_RNA) where: Base-Base interactions energy: -46.172 where: short stacking energy: -40.673 Base-Backbone interact. energy: -0.178 local terms energy: -69.453719 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -3.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -394.011272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.011272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.011272 (E_RNA) where: Base-Base interactions energy: -272.280 where: short stacking energy: -118.593 Base-Backbone interact. energy: -0.593 local terms energy: -121.138210 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -382.947495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.947495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.947495 (E_RNA) where: Base-Base interactions energy: -263.062 where: short stacking energy: -116.101 Base-Backbone interact. energy: -0.462 local terms energy: -119.423753 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -354.904630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.904630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.904630 (E_RNA) where: Base-Base interactions energy: -231.079 where: short stacking energy: -98.312 Base-Backbone interact. energy: -0.312 local terms energy: -123.513518 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -32.832 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: 171 Temperature: 1.050000 Total energy: -372.327722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.327722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.327722 (E_RNA) where: Base-Base interactions energy: -258.012 where: short stacking energy: -114.535 Base-Backbone interact. energy: 0.402 local terms energy: -114.717680 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -19.134 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: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -323.995291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.995291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.995291 (E_RNA) where: Base-Base interactions energy: -212.774 where: short stacking energy: -97.208 Base-Backbone interact. energy: -0.822 local terms energy: -110.398984 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -296.532828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.532828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.532828 (E_RNA) where: Base-Base interactions energy: -193.979 where: short stacking energy: -83.854 Base-Backbone interact. energy: 1.160 local terms energy: -103.714495 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -260.455289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.455289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.455289 (E_RNA) where: Base-Base interactions energy: -156.348 where: short stacking energy: -81.831 Base-Backbone interact. energy: 0.339 local terms energy: -104.447087 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -22.613 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: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -111.047630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.047630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.047630 (E_RNA) where: Base-Base interactions energy: -45.671 where: short stacking energy: -37.188 Base-Backbone interact. energy: -0.865 local terms energy: -64.511619 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: 2.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -109.019093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.019093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.019093 (E_RNA) where: Base-Base interactions energy: -39.440 where: short stacking energy: -34.273 Base-Backbone interact. energy: -0.421 local terms energy: -69.157905 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -8.269 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: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -124.714476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.714476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.714476 (E_RNA) where: Base-Base interactions energy: -68.252 where: short stacking energy: -59.386 Base-Backbone interact. energy: -0.247 local terms energy: -56.216341 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -12.506 flat angles C4'-P-C4' energy: -11.802 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -395.061023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.061023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.061023 (E_RNA) where: Base-Base interactions energy: -265.685 where: short stacking energy: -123.415 Base-Backbone interact. energy: -0.044 local terms energy: -129.331989 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -379.355813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.355813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.355813 (E_RNA) where: Base-Base interactions energy: -256.226 where: short stacking energy: -114.893 Base-Backbone interact. energy: -1.015 local terms energy: -122.115718 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -375.944070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.944070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.944070 (E_RNA) where: Base-Base interactions energy: -254.810 where: short stacking energy: -111.613 Base-Backbone interact. energy: -0.476 local terms energy: -120.658091 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -32.879 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: 172 Temperature: 1.050000 Total energy: -342.030602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.030602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.030602 (E_RNA) where: Base-Base interactions energy: -245.232 where: short stacking energy: -92.341 Base-Backbone interact. energy: -0.113 local terms energy: -96.685128 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -304.092955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.092955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.092955 (E_RNA) where: Base-Base interactions energy: -197.824 where: short stacking energy: -84.357 Base-Backbone interact. energy: -0.023 local terms energy: -106.246455 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -24.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -310.195026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.195026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.195026 (E_RNA) where: Base-Base interactions energy: -206.836 where: short stacking energy: -77.385 Base-Backbone interact. energy: -0.635 local terms energy: -102.724659 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -23.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -313.900657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.900657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.900657 (E_RNA) where: Base-Base interactions energy: -210.167 where: short stacking energy: -84.072 Base-Backbone interact. energy: -0.139 local terms energy: -103.594865 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -27.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -118.235408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.235408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.235408 (E_RNA) where: Base-Base interactions energy: -50.956 where: short stacking energy: -40.697 Base-Backbone interact. energy: -0.297 local terms energy: -66.983188 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -2.441 tors. eta vs tors. theta energy: -0.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -117.731603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.731603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.731603 (E_RNA) where: Base-Base interactions energy: -41.157 where: short stacking energy: -30.899 Base-Backbone interact. energy: -0.395 local terms energy: -76.179347 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -13.852 flat angles P-C4'-P energy: -15.548 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: 172 Temperature: 1.350000 Total energy: -104.257234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.257234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.257234 (E_RNA) where: Base-Base interactions energy: -48.346 where: short stacking energy: -28.810 Base-Backbone interact. energy: 1.282 local terms energy: -57.192775 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -7.131 tors. eta vs tors. theta energy: 2.956 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: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -395.172509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.172509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.172509 (E_RNA) where: Base-Base interactions energy: -265.447 where: short stacking energy: -122.299 Base-Backbone interact. energy: -0.564 local terms energy: -129.161627 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -389.415683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.415683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.415683 (E_RNA) where: Base-Base interactions energy: -259.711 where: short stacking energy: -116.159 Base-Backbone interact. energy: -0.046 local terms energy: -129.658791 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -38.186 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: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -381.143036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.143036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.143036 (E_RNA) where: Base-Base interactions energy: -259.909 where: short stacking energy: -109.153 Base-Backbone interact. energy: -0.106 local terms energy: -121.127940 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -34.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -310.269260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.269260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.269260 (E_RNA) where: Base-Base interactions energy: -206.858 where: short stacking energy: -83.528 Base-Backbone interact. energy: 0.003 local terms energy: -103.413953 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -22.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -341.684667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.684667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.684667 (E_RNA) where: Base-Base interactions energy: -234.687 where: short stacking energy: -96.239 Base-Backbone interact. energy: 0.154 local terms energy: -107.151525 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -299.017178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.017178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.017178 (E_RNA) where: Base-Base interactions energy: -201.296 where: short stacking energy: -72.500 Base-Backbone interact. energy: 1.475 local terms energy: -99.195905 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -19.015 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: 173 Temperature: 1.200000 Total energy: -325.710714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.710714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.710714 (E_RNA) where: Base-Base interactions energy: -225.865 where: short stacking energy: -83.671 Base-Backbone interact. energy: 0.333 local terms energy: -100.179001 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -138.688269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.688269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.688269 (E_RNA) where: Base-Base interactions energy: -60.637 where: short stacking energy: -41.724 Base-Backbone interact. energy: -0.640 local terms energy: -77.410751 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -10.632 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: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -118.125934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.125934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.125934 (E_RNA) where: Base-Base interactions energy: -46.284 where: short stacking energy: -39.364 Base-Backbone interact. energy: -0.760 local terms energy: -71.082726 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -12.905 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -1.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -111.816558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.816558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.816558 (E_RNA) where: Base-Base interactions energy: -42.957 where: short stacking energy: -41.435 Base-Backbone interact. energy: -1.373 local terms energy: -67.486875 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: 0.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -393.044426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.044426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.044426 (E_RNA) where: Base-Base interactions energy: -268.986 where: short stacking energy: -125.936 Base-Backbone interact. energy: -0.106 local terms energy: -123.952771 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -388.724146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.724146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.724146 (E_RNA) where: Base-Base interactions energy: -269.680 where: short stacking energy: -123.997 Base-Backbone interact. energy: -0.296 local terms energy: -118.748583 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -371.264375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.264375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.264375 (E_RNA) where: Base-Base interactions energy: -253.451 where: short stacking energy: -111.660 Base-Backbone interact. energy: -0.392 local terms energy: -117.421188 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -31.317 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: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -322.871505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.871505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.871505 (E_RNA) where: Base-Base interactions energy: -210.185 where: short stacking energy: -85.017 Base-Backbone interact. energy: -0.227 local terms energy: -112.460031 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -13.338 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: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -345.095930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.095930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.095930 (E_RNA) where: Base-Base interactions energy: -236.647 where: short stacking energy: -99.730 Base-Backbone interact. energy: -0.017 local terms energy: -108.431859 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -29.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -305.741866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.741866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.741866 (E_RNA) where: Base-Base interactions energy: -199.843 where: short stacking energy: -82.557 Base-Backbone interact. energy: -1.224 local terms energy: -104.674865 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -23.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -333.934362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.934362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.934362 (E_RNA) where: Base-Base interactions energy: -235.088 where: short stacking energy: -96.426 Base-Backbone interact. energy: 0.013 local terms energy: -98.858788 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -128.369554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.369554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.369554 (E_RNA) where: Base-Base interactions energy: -46.972 where: short stacking energy: -35.876 Base-Backbone interact. energy: -1.632 local terms energy: -79.766205 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -110.941023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.941023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.941023 (E_RNA) where: Base-Base interactions energy: -39.950 where: short stacking energy: -36.604 Base-Backbone interact. energy: -0.658 local terms energy: -70.332873 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -103.377336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.377336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.377336 (E_RNA) where: Base-Base interactions energy: -32.496 where: short stacking energy: -28.469 Base-Backbone interact. energy: 0.847 local terms energy: -71.728821 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -1.783 tors. eta vs tors. theta energy: -3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -392.373005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.373005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.373005 (E_RNA) where: Base-Base interactions energy: -263.005 where: short stacking energy: -122.572 Base-Backbone interact. energy: -0.031 local terms energy: -129.336936 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -385.657381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.657381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.657381 (E_RNA) where: Base-Base interactions energy: -260.528 where: short stacking energy: -124.742 Base-Backbone interact. energy: -0.052 local terms energy: -125.077059 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -37.481 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: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -375.898221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.898221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.898221 (E_RNA) where: Base-Base interactions energy: -255.314 where: short stacking energy: -114.538 Base-Backbone interact. energy: 1.146 local terms energy: -121.729970 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -18.667 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: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -339.293782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.293782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.293782 (E_RNA) where: Base-Base interactions energy: -234.779 where: short stacking energy: -93.077 Base-Backbone interact. energy: -0.344 local terms energy: -104.170568 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -12.510 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: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -318.139397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.139397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.139397 (E_RNA) where: Base-Base interactions energy: -214.228 where: short stacking energy: -94.572 Base-Backbone interact. energy: -0.276 local terms energy: -103.634776 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -29.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -330.993249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.993249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.993249 (E_RNA) where: Base-Base interactions energy: -227.515 where: short stacking energy: -94.912 Base-Backbone interact. energy: -0.099 local terms energy: -103.379756 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -25.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -311.123790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.123790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.123790 (E_RNA) where: Base-Base interactions energy: -210.210 where: short stacking energy: -85.844 Base-Backbone interact. energy: -0.036 local terms energy: -100.877781 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -118.858847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.858847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.858847 (E_RNA) where: Base-Base interactions energy: -42.004 where: short stacking energy: -34.297 Base-Backbone interact. energy: -1.176 local terms energy: -75.678303 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -2.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -126.456827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.456827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.456827 (E_RNA) where: Base-Base interactions energy: -54.704 where: short stacking energy: -36.865 Base-Backbone interact. energy: -0.513 local terms energy: -71.239006 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -2.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -111.720029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.720029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.720029 (E_RNA) where: Base-Base interactions energy: -42.825 where: short stacking energy: -35.690 Base-Backbone interact. energy: -0.938 local terms energy: -67.956845 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -5.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -390.387235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.387235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.387235 (E_RNA) where: Base-Base interactions energy: -261.506 where: short stacking energy: -120.197 Base-Backbone interact. energy: -0.344 local terms energy: -128.536266 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -392.733436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.733436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.733436 (E_RNA) where: Base-Base interactions energy: -271.677 where: short stacking energy: -116.846 Base-Backbone interact. energy: -0.001 local terms energy: -121.056155 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -34.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -380.628599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.628599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.628599 (E_RNA) where: Base-Base interactions energy: -253.566 where: short stacking energy: -115.052 Base-Backbone interact. energy: -0.367 local terms energy: -126.696092 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -331.016080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.016080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.016080 (E_RNA) where: Base-Base interactions energy: -231.240 where: short stacking energy: -84.250 Base-Backbone interact. energy: 2.337 local terms energy: -102.112437 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -320.262300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.262300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.262300 (E_RNA) where: Base-Base interactions energy: -221.242 where: short stacking energy: -88.968 Base-Backbone interact. energy: -0.565 local terms energy: -98.455212 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -296.509258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.509258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.509258 (E_RNA) where: Base-Base interactions energy: -195.055 where: short stacking energy: -74.158 Base-Backbone interact. energy: -0.320 local terms energy: -101.134009 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -321.521840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.521840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.521840 (E_RNA) where: Base-Base interactions energy: -210.876 where: short stacking energy: -83.776 Base-Backbone interact. energy: -0.509 local terms energy: -110.136538 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -115.672256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.672256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.672256 (E_RNA) where: Base-Base interactions energy: -39.896 where: short stacking energy: -39.360 Base-Backbone interact. energy: -0.441 local terms energy: -75.335844 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: 2.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -131.127129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.127129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.127129 (E_RNA) where: Base-Base interactions energy: -62.357 where: short stacking energy: -42.427 Base-Backbone interact. energy: -0.158 local terms energy: -68.612411 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -9.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -123.956907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.956907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.956907 (E_RNA) where: Base-Base interactions energy: -53.290 where: short stacking energy: -36.561 Base-Backbone interact. energy: 0.793 local terms energy: -71.460148 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -4.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -399.883432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.883432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.883432 (E_RNA) where: Base-Base interactions energy: -262.806 where: short stacking energy: -119.954 Base-Backbone interact. energy: -0.829 local terms energy: -136.248480 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -391.417804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.417804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.417804 (E_RNA) where: Base-Base interactions energy: -276.829 where: short stacking energy: -120.371 Base-Backbone interact. energy: -0.247 local terms energy: -114.341647 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -385.365976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.365976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.365976 (E_RNA) where: Base-Base interactions energy: -256.247 where: short stacking energy: -113.557 Base-Backbone interact. energy: -0.178 local terms energy: -128.940464 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -330.937376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.937376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.937376 (E_RNA) where: Base-Base interactions energy: -221.322 where: short stacking energy: -95.483 Base-Backbone interact. energy: -1.398 local terms energy: -108.217532 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -25.219 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: 177 Temperature: 1.100000 Total energy: -325.646341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.646341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.646341 (E_RNA) where: Base-Base interactions energy: -213.756 where: short stacking energy: -89.389 Base-Backbone interact. energy: -0.782 local terms energy: -111.108556 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -318.495885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.495885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.495885 (E_RNA) where: Base-Base interactions energy: -216.379 where: short stacking energy: -85.750 Base-Backbone interact. energy: -1.576 local terms energy: -100.540629 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -23.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -304.742765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.742765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.742765 (E_RNA) where: Base-Base interactions energy: -202.894 where: short stacking energy: -80.012 Base-Backbone interact. energy: -0.489 local terms energy: -101.359620 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -9.690 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: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -122.018119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.018119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.018119 (E_RNA) where: Base-Base interactions energy: -55.196 where: short stacking energy: -39.261 Base-Backbone interact. energy: -0.385 local terms energy: -66.437161 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -9.434 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: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -115.791541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.791541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.791541 (E_RNA) where: Base-Base interactions energy: -45.625 where: short stacking energy: -31.769 Base-Backbone interact. energy: -0.185 local terms energy: -69.981466 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: 5.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -114.593982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.593982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.593982 (E_RNA) where: Base-Base interactions energy: -47.287 where: short stacking energy: -31.729 Base-Backbone interact. energy: 0.126 local terms energy: -67.432677 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -11.116 flat angles P-C4'-P energy: -7.599 tors. eta vs tors. theta energy: -6.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -399.498500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.498500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.498500 (E_RNA) where: Base-Base interactions energy: -269.794 where: short stacking energy: -124.140 Base-Backbone interact. energy: -0.025 local terms energy: -129.679479 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -383.396743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.396743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.396743 (E_RNA) where: Base-Base interactions energy: -259.315 where: short stacking energy: -106.445 Base-Backbone interact. energy: -0.013 local terms energy: -124.069327 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -16.216 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: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -382.082882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.082882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.082882 (E_RNA) where: Base-Base interactions energy: -262.370 where: short stacking energy: -120.347 Base-Backbone interact. energy: -0.000 local terms energy: -119.712902 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -335.078905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.078905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.078905 (E_RNA) where: Base-Base interactions energy: -225.941 where: short stacking energy: -86.895 Base-Backbone interact. energy: -0.680 local terms energy: -108.457436 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -322.375350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.375350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.375350 (E_RNA) where: Base-Base interactions energy: -219.384 where: short stacking energy: -88.345 Base-Backbone interact. energy: -0.025 local terms energy: -102.966889 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -330.901047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.901047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.901047 (E_RNA) where: Base-Base interactions energy: -218.516 where: short stacking energy: -100.420 Base-Backbone interact. energy: -0.141 local terms energy: -112.243308 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -28.472 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: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -309.505614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.505614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.505614 (E_RNA) where: Base-Base interactions energy: -211.529 where: short stacking energy: -84.459 Base-Backbone interact. energy: -0.365 local terms energy: -97.611461 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -141.905802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.905802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.905802 (E_RNA) where: Base-Base interactions energy: -75.037 where: short stacking energy: -62.082 Base-Backbone interact. energy: -0.582 local terms energy: -66.286493 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -7.109 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: 178 Temperature: 1.300000 Total energy: -113.452788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.452788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.452788 (E_RNA) where: Base-Base interactions energy: -44.208 where: short stacking energy: -20.978 Base-Backbone interact. energy: 1.070 local terms energy: -70.315071 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: 1.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -111.221097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.221097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.221097 (E_RNA) where: Base-Base interactions energy: -33.581 where: short stacking energy: -32.269 Base-Backbone interact. energy: -0.053 local terms energy: -77.587292 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -396.491891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.491891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.491891 (E_RNA) where: Base-Base interactions energy: -273.047 where: short stacking energy: -127.022 Base-Backbone interact. energy: -0.239 local terms energy: -123.206273 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -392.270277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.270277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.270277 (E_RNA) where: Base-Base interactions energy: -273.133 where: short stacking energy: -114.562 Base-Backbone interact. energy: -0.144 local terms energy: -118.993178 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -377.310876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.310876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.310876 (E_RNA) where: Base-Base interactions energy: -271.153 where: short stacking energy: -113.104 Base-Backbone interact. energy: -0.301 local terms energy: -105.856952 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -325.795798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.795798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.795798 (E_RNA) where: Base-Base interactions energy: -214.612 where: short stacking energy: -98.649 Base-Backbone interact. energy: -0.558 local terms energy: -110.626246 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -334.423016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.423016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.423016 (E_RNA) where: Base-Base interactions energy: -227.518 where: short stacking energy: -95.548 Base-Backbone interact. energy: -0.693 local terms energy: -106.211688 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -322.866803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.866803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.866803 (E_RNA) where: Base-Base interactions energy: -223.927 where: short stacking energy: -98.942 Base-Backbone interact. energy: -0.115 local terms energy: -98.824783 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -25.337 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: 179 Temperature: 1.200000 Total energy: -300.818816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.818816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.818816 (E_RNA) where: Base-Base interactions energy: -211.221 where: short stacking energy: -89.606 Base-Backbone interact. energy: -0.340 local terms energy: -89.258474 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -10.495 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: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -126.684396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.684396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.684396 (E_RNA) where: Base-Base interactions energy: -46.506 where: short stacking energy: -32.050 Base-Backbone interact. energy: -0.390 local terms energy: -79.788296 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: 5.679 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: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -123.603440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.603440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.603440 (E_RNA) where: Base-Base interactions energy: -50.878 where: short stacking energy: -24.035 Base-Backbone interact. energy: 0.031 local terms energy: -72.756216 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -2.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -101.856919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.856919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.856919 (E_RNA) where: Base-Base interactions energy: -37.252 where: short stacking energy: -35.788 Base-Backbone interact. energy: -0.097 local terms energy: -64.507747 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: 5.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -394.650944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.650944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.650944 (E_RNA) where: Base-Base interactions energy: -268.143 where: short stacking energy: -112.495 Base-Backbone interact. energy: -0.001 local terms energy: -126.507250 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -384.012625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.012625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.012625 (E_RNA) where: Base-Base interactions energy: -260.310 where: short stacking energy: -115.371 Base-Backbone interact. energy: -0.989 local terms energy: -122.713355 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -377.747512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.747512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.747512 (E_RNA) where: Base-Base interactions energy: -253.855 where: short stacking energy: -119.818 Base-Backbone interact. energy: -0.608 local terms energy: -123.284222 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -14.465 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: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -336.982660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.982660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.982660 (E_RNA) where: Base-Base interactions energy: -232.663 where: short stacking energy: -90.419 Base-Backbone interact. energy: -0.342 local terms energy: -103.977003 where: bonds (distance) C4'-P energy: -8.730 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -324.032340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.032340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.032340 (E_RNA) where: Base-Base interactions energy: -216.207 where: short stacking energy: -78.289 Base-Backbone interact. energy: -0.403 local terms energy: -107.422353 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -23.313 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: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -331.507161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.507161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.507161 (E_RNA) where: Base-Base interactions energy: -234.739 where: short stacking energy: -95.389 Base-Backbone interact. energy: -0.083 local terms energy: -96.685166 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -305.786435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.786435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.786435 (E_RNA) where: Base-Base interactions energy: -203.474 where: short stacking energy: -89.934 Base-Backbone interact. energy: -0.389 local terms energy: -101.923178 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -23.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -126.278761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.278761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.278761 (E_RNA) where: Base-Base interactions energy: -51.907 where: short stacking energy: -48.365 Base-Backbone interact. energy: -0.284 local terms energy: -74.087561 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -5.989 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -108.456291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.456291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.456291 (E_RNA) where: Base-Base interactions energy: -36.501 where: short stacking energy: -21.341 Base-Backbone interact. energy: -0.062 local terms energy: -71.892708 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -15.758 flat angles P-C4'-P energy: -8.898 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: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -105.923220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.923220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.923220 (E_RNA) where: Base-Base interactions energy: -44.222 where: short stacking energy: -34.947 Base-Backbone interact. energy: -0.351 local terms energy: -61.350226 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: 2.139 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: 181 Temperature: 0.900000 Total energy: -397.352096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.352096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.352096 (E_RNA) where: Base-Base interactions energy: -267.245 where: short stacking energy: -118.849 Base-Backbone interact. energy: -0.157 local terms energy: -129.950249 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -21.167 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: 181 Temperature: 0.950000 Total energy: -383.203266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.203266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.203266 (E_RNA) where: Base-Base interactions energy: -260.991 where: short stacking energy: -115.444 Base-Backbone interact. energy: -0.231 local terms energy: -121.981006 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -381.928229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.928229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.928229 (E_RNA) where: Base-Base interactions energy: -256.347 where: short stacking energy: -119.058 Base-Backbone interact. energy: -1.693 local terms energy: -123.888239 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -339.140349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.140349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.140349 (E_RNA) where: Base-Base interactions energy: -230.446 where: short stacking energy: -98.925 Base-Backbone interact. energy: -0.056 local terms energy: -108.638554 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -340.846857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.846857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.846857 (E_RNA) where: Base-Base interactions energy: -233.595 where: short stacking energy: -94.838 Base-Backbone interact. energy: -0.019 local terms energy: -107.232645 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -24.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -329.021841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.021841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.021841 (E_RNA) where: Base-Base interactions energy: -218.633 where: short stacking energy: -96.092 Base-Backbone interact. energy: -0.026 local terms energy: -110.362879 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -15.452 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: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -296.031401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.031401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.031401 (E_RNA) where: Base-Base interactions energy: -192.489 where: short stacking energy: -78.378 Base-Backbone interact. energy: -1.962 local terms energy: -101.580962 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -132.925689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.925689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.925689 (E_RNA) where: Base-Base interactions energy: -49.104 where: short stacking energy: -45.130 Base-Backbone interact. energy: -0.234 local terms energy: -83.587365 where: bonds (distance) C4'-P energy: -11.039 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -11.480 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: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -135.117327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.117327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.117327 (E_RNA) where: Base-Base interactions energy: -69.395 where: short stacking energy: -31.373 Base-Backbone interact. energy: 0.411 local terms energy: -66.133229 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -12.083 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: 0.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -100.763892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.763892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.763892 (E_RNA) where: Base-Base interactions energy: -38.552 where: short stacking energy: -31.795 Base-Backbone interact. energy: -0.354 local terms energy: -61.857925 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -6.295 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: 2.500 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: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -401.022560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.022560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.022560 (E_RNA) where: Base-Base interactions energy: -266.947 where: short stacking energy: -122.072 Base-Backbone interact. energy: -2.811 local terms energy: -131.263998 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -385.599845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.599845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.599845 (E_RNA) where: Base-Base interactions energy: -260.582 where: short stacking energy: -110.847 Base-Backbone interact. energy: -0.294 local terms energy: -124.723880 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -374.163121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.163121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.163121 (E_RNA) where: Base-Base interactions energy: -257.928 where: short stacking energy: -124.723 Base-Backbone interact. energy: -0.195 local terms energy: -116.040402 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -348.763458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.763458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.763458 (E_RNA) where: Base-Base interactions energy: -238.420 where: short stacking energy: -91.766 Base-Backbone interact. energy: -0.391 local terms energy: -109.952910 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -23.687 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: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -326.079131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.079131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.079131 (E_RNA) where: Base-Base interactions energy: -223.161 where: short stacking energy: -88.320 Base-Backbone interact. energy: -0.390 local terms energy: -102.527238 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -24.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -308.842706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.842706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.842706 (E_RNA) where: Base-Base interactions energy: -215.303 where: short stacking energy: -77.519 Base-Backbone interact. energy: -0.271 local terms energy: -93.268745 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -9.346 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: 182 Temperature: 1.200000 Total energy: -280.275912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.275912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.275912 (E_RNA) where: Base-Base interactions energy: -195.026 where: short stacking energy: -74.343 Base-Backbone interact. energy: -1.417 local terms energy: -83.833605 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -23.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -124.867845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.867845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.867845 (E_RNA) where: Base-Base interactions energy: -47.671 where: short stacking energy: -43.850 Base-Backbone interact. energy: 1.204 local terms energy: -78.400874 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -6.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -122.948158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.948158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.948158 (E_RNA) where: Base-Base interactions energy: -54.388 where: short stacking energy: -39.142 Base-Backbone interact. energy: -0.638 local terms energy: -67.921901 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -5.209 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: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -116.022824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.022824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.022824 (E_RNA) where: Base-Base interactions energy: -42.416 where: short stacking energy: -32.217 Base-Backbone interact. energy: -1.360 local terms energy: -72.247417 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: 1.332 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: 183 Temperature: 0.900000 Total energy: -394.474987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.474987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.474987 (E_RNA) where: Base-Base interactions energy: -264.095 where: short stacking energy: -124.079 Base-Backbone interact. energy: -0.018 local terms energy: -130.361621 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -379.620631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.620631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.620631 (E_RNA) where: Base-Base interactions energy: -255.731 where: short stacking energy: -115.935 Base-Backbone interact. energy: -0.936 local terms energy: -122.953859 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -369.332380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.332380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.332380 (E_RNA) where: Base-Base interactions energy: -249.472 where: short stacking energy: -107.705 Base-Backbone interact. energy: 1.864 local terms energy: -121.724717 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -340.063626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.063626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.063626 (E_RNA) where: Base-Base interactions energy: -236.388 where: short stacking energy: -84.129 Base-Backbone interact. energy: -0.486 local terms energy: -103.188965 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -23.415 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: 183 Temperature: 1.100000 Total energy: -333.611852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.611852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.611852 (E_RNA) where: Base-Base interactions energy: -232.671 where: short stacking energy: -96.697 Base-Backbone interact. energy: 0.235 local terms energy: -101.176425 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -332.142814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.142814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.142814 (E_RNA) where: Base-Base interactions energy: -227.320 where: short stacking energy: -99.318 Base-Backbone interact. energy: -0.038 local terms energy: -104.784579 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -28.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -287.243505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.243505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.243505 (E_RNA) where: Base-Base interactions energy: -185.677 where: short stacking energy: -83.755 Base-Backbone interact. energy: -0.904 local terms energy: -100.662444 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -123.161831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.161831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.161831 (E_RNA) where: Base-Base interactions energy: -48.365 where: short stacking energy: -43.215 Base-Backbone interact. energy: -0.765 local terms energy: -74.031588 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -3.620 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: 183 Temperature: 1.300000 Total energy: -107.038559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.038559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.038559 (E_RNA) where: Base-Base interactions energy: -36.742 where: short stacking energy: -32.934 Base-Backbone interact. energy: -0.190 local terms energy: -70.106482 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -4.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -105.027624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.027624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.027624 (E_RNA) where: Base-Base interactions energy: -41.656 where: short stacking energy: -35.369 Base-Backbone interact. energy: -0.742 local terms energy: -62.629358 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -8.782 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: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -389.777979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.777979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.777979 (E_RNA) where: Base-Base interactions energy: -271.273 where: short stacking energy: -115.430 Base-Backbone interact. energy: -0.005 local terms energy: -118.499814 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -389.318662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.318662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.318662 (E_RNA) where: Base-Base interactions energy: -258.201 where: short stacking energy: -115.439 Base-Backbone interact. energy: -0.890 local terms energy: -130.228020 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -338.684854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.684854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.684854 (E_RNA) where: Base-Base interactions energy: -237.241 where: short stacking energy: -85.688 Base-Backbone interact. energy: -0.677 local terms energy: -100.766627 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -372.430126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.430126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.430126 (E_RNA) where: Base-Base interactions energy: -253.839 where: short stacking energy: -113.631 Base-Backbone interact. energy: -0.605 local terms energy: -117.986064 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -328.765797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.765797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.765797 (E_RNA) where: Base-Base interactions energy: -222.012 where: short stacking energy: -96.111 Base-Backbone interact. energy: -0.544 local terms energy: -106.209889 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -29.032 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: 1 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -329.212807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.212807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.212807 (E_RNA) where: Base-Base interactions energy: -217.600 where: short stacking energy: -90.627 Base-Backbone interact. energy: -0.557 local terms energy: -111.056049 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -28.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -276.854023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.854023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.854023 (E_RNA) where: Base-Base interactions energy: -177.661 where: short stacking energy: -86.785 Base-Backbone interact. energy: -0.220 local terms energy: -98.972451 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -129.606708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.606708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.606708 (E_RNA) where: Base-Base interactions energy: -61.879 where: short stacking energy: -38.215 Base-Backbone interact. energy: -0.683 local terms energy: -67.044294 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: 0.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -103.075773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.075773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.075773 (E_RNA) where: Base-Base interactions energy: -35.794 where: short stacking energy: -33.285 Base-Backbone interact. energy: 2.439 local terms energy: -69.720988 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -3.224 tors. eta vs tors. theta energy: -6.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -126.120985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.120985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.120985 (E_RNA) where: Base-Base interactions energy: -56.013 where: short stacking energy: -39.829 Base-Backbone interact. energy: -1.033 local terms energy: -69.074825 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -400.774438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.774438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.774438 (E_RNA) where: Base-Base interactions energy: -274.731 where: short stacking energy: -120.948 Base-Backbone interact. energy: -0.016 local terms energy: -126.026805 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -16.635 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: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -391.443530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.443530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.443530 (E_RNA) where: Base-Base interactions energy: -269.308 where: short stacking energy: -118.511 Base-Backbone interact. energy: -0.575 local terms energy: -121.560528 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -350.644077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.644077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.644077 (E_RNA) where: Base-Base interactions energy: -235.601 where: short stacking energy: -91.641 Base-Backbone interact. energy: -0.686 local terms energy: -114.356884 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -25.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -379.715350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.715350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.715350 (E_RNA) where: Base-Base interactions energy: -264.168 where: short stacking energy: -121.899 Base-Backbone interact. energy: -0.024 local terms energy: -115.523706 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -346.983748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.983748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.983748 (E_RNA) where: Base-Base interactions energy: -243.591 where: short stacking energy: -98.693 Base-Backbone interact. energy: -0.176 local terms energy: -103.216613 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -26.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -319.609438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.609438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.609438 (E_RNA) where: Base-Base interactions energy: -216.462 where: short stacking energy: -85.053 Base-Backbone interact. energy: 0.647 local terms energy: -103.794451 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -24.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -292.218880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.218880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.218880 (E_RNA) where: Base-Base interactions energy: -191.611 where: short stacking energy: -83.364 Base-Backbone interact. energy: -0.148 local terms energy: -100.460483 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -14.804 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: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -134.681321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.681321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.681321 (E_RNA) where: Base-Base interactions energy: -52.495 where: short stacking energy: -48.513 Base-Backbone interact. energy: 0.096 local terms energy: -82.282580 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -5.635 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: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -115.593456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.593456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.593456 (E_RNA) where: Base-Base interactions energy: -47.669 where: short stacking energy: -25.856 Base-Backbone interact. energy: -0.454 local terms energy: -67.470698 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: 1.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -109.883425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.883425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.883425 (E_RNA) where: Base-Base interactions energy: -53.420 where: short stacking energy: -34.824 Base-Backbone interact. energy: 3.465 local terms energy: -59.928747 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -5.739 tors. eta vs tors. theta energy: 0.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -398.919791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.919791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.919791 (E_RNA) where: Base-Base interactions energy: -272.324 where: short stacking energy: -127.039 Base-Backbone interact. energy: -1.586 local terms energy: -125.009832 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -384.458197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.458197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.458197 (E_RNA) where: Base-Base interactions energy: -263.361 where: short stacking energy: -111.270 Base-Backbone interact. energy: -0.084 local terms energy: -121.012671 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -32.696 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: 186 Temperature: 1.000000 Total energy: -382.161829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.161829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.161829 (E_RNA) where: Base-Base interactions energy: -258.818 where: short stacking energy: -117.189 Base-Backbone interact. energy: -0.412 local terms energy: -122.931733 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -331.127047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.127047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.127047 (E_RNA) where: Base-Base interactions energy: -227.655 where: short stacking energy: -91.461 Base-Backbone interact. energy: -0.876 local terms energy: -102.595669 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -337.988469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.988469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.988469 (E_RNA) where: Base-Base interactions energy: -232.964 where: short stacking energy: -95.941 Base-Backbone interact. energy: -0.111 local terms energy: -104.912703 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -16.860 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: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -327.374924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.374924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.374924 (E_RNA) where: Base-Base interactions energy: -219.262 where: short stacking energy: -88.771 Base-Backbone interact. energy: -0.021 local terms energy: -108.092078 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -293.607828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.607828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.607828 (E_RNA) where: Base-Base interactions energy: -194.356 where: short stacking energy: -86.979 Base-Backbone interact. energy: -0.004 local terms energy: -99.247457 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -125.143570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.143570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.143570 (E_RNA) where: Base-Base interactions energy: -50.932 where: short stacking energy: -37.884 Base-Backbone interact. energy: -0.373 local terms energy: -73.837897 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -13.231 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -124.438864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.438864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.438864 (E_RNA) where: Base-Base interactions energy: -50.153 where: short stacking energy: -39.976 Base-Backbone interact. energy: -0.152 local terms energy: -74.134562 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -7.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -119.765592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.765592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.765592 (E_RNA) where: Base-Base interactions energy: -51.503 where: short stacking energy: -39.286 Base-Backbone interact. energy: -0.099 local terms energy: -68.162934 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -4.138 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: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -391.674576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.674576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.674576 (E_RNA) where: Base-Base interactions energy: -263.421 where: short stacking energy: -121.908 Base-Backbone interact. energy: -0.228 local terms energy: -128.025122 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -39.857 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: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -393.907415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.907415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.907415 (E_RNA) where: Base-Base interactions energy: -266.193 where: short stacking energy: -119.612 Base-Backbone interact. energy: -0.067 local terms energy: -127.647599 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -379.869903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.869903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.869903 (E_RNA) where: Base-Base interactions energy: -257.956 where: short stacking energy: -112.174 Base-Backbone interact. energy: -0.148 local terms energy: -121.765451 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -20.320 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: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -356.017978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.017978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.017978 (E_RNA) where: Base-Base interactions energy: -240.438 where: short stacking energy: -98.005 Base-Backbone interact. energy: -0.604 local terms energy: -114.975925 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -309.262366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.262366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.262366 (E_RNA) where: Base-Base interactions energy: -204.608 where: short stacking energy: -68.324 Base-Backbone interact. energy: -0.294 local terms energy: -104.361132 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -21.651 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: 187 Temperature: 1.150000 Total energy: -290.302128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.302128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.302128 (E_RNA) where: Base-Base interactions energy: -187.593 where: short stacking energy: -83.301 Base-Backbone interact. energy: -0.031 local terms energy: -102.678546 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -21.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -307.940755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.940755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.940755 (E_RNA) where: Base-Base interactions energy: -213.823 where: short stacking energy: -85.981 Base-Backbone interact. energy: -0.349 local terms energy: -93.768270 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -18.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -129.624031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.624031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.624031 (E_RNA) where: Base-Base interactions energy: -69.283 where: short stacking energy: -45.709 Base-Backbone interact. energy: 0.027 local terms energy: -60.368550 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -108.989132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.989132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.989132 (E_RNA) where: Base-Base interactions energy: -39.217 where: short stacking energy: -36.760 Base-Backbone interact. energy: 2.527 local terms energy: -72.298972 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -7.196 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: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -113.830596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.830596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.830596 (E_RNA) where: Base-Base interactions energy: -41.522 where: short stacking energy: -41.522 Base-Backbone interact. energy: -0.071 local terms energy: -72.237619 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -2.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -387.998999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.998999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.998999 (E_RNA) where: Base-Base interactions energy: -261.991 where: short stacking energy: -113.740 Base-Backbone interact. energy: -0.006 local terms energy: -126.001978 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -18.162 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: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -387.776553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.776553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.776553 (E_RNA) where: Base-Base interactions energy: -259.428 where: short stacking energy: -121.679 Base-Backbone interact. energy: -0.596 local terms energy: -127.752258 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -375.904816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.904816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.904816 (E_RNA) where: Base-Base interactions energy: -254.683 where: short stacking energy: -109.551 Base-Backbone interact. energy: -0.008 local terms energy: -121.213911 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -29.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -333.659484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.659484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.659484 (E_RNA) where: Base-Base interactions energy: -240.199 where: short stacking energy: -95.236 Base-Backbone interact. energy: -0.030 local terms energy: -93.431158 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -28.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -317.012128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.012128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.012128 (E_RNA) where: Base-Base interactions energy: -208.899 where: short stacking energy: -100.480 Base-Backbone interact. energy: -0.149 local terms energy: -107.963980 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -302.287219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.287219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.287219 (E_RNA) where: Base-Base interactions energy: -199.346 where: short stacking energy: -83.342 Base-Backbone interact. energy: -0.478 local terms energy: -102.463168 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -18.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -314.096153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.096153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.096153 (E_RNA) where: Base-Base interactions energy: -219.016 where: short stacking energy: -90.598 Base-Backbone interact. energy: -0.094 local terms energy: -94.986825 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -129.225451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.225451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.225451 (E_RNA) where: Base-Base interactions energy: -63.856 where: short stacking energy: -29.341 Base-Backbone interact. energy: -0.679 local terms energy: -64.691390 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -8.982 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: 188 Temperature: 1.300000 Total energy: -124.389135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.389135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.389135 (E_RNA) where: Base-Base interactions energy: -39.954 where: short stacking energy: -38.797 Base-Backbone interact. energy: 0.719 local terms energy: -85.154106 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -15.311 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: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -105.041392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.041392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.041392 (E_RNA) where: Base-Base interactions energy: -45.338 where: short stacking energy: -24.411 Base-Backbone interact. energy: 1.006 local terms energy: -60.709068 where: bonds (distance) C4'-P energy: -12.915 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -391.781373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.781373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.781373 (E_RNA) where: Base-Base interactions energy: -264.706 where: short stacking energy: -122.486 Base-Backbone interact. energy: -0.723 local terms energy: -126.351793 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -387.027647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.027647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.027647 (E_RNA) where: Base-Base interactions energy: -263.971 where: short stacking energy: -109.806 Base-Backbone interact. energy: -0.007 local terms energy: -123.049765 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -383.154944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.154944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.154944 (E_RNA) where: Base-Base interactions energy: -254.651 where: short stacking energy: -117.216 Base-Backbone interact. energy: -0.263 local terms energy: -128.240492 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -38.035 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: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -332.328018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.328018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.328018 (E_RNA) where: Base-Base interactions energy: -221.762 where: short stacking energy: -73.568 Base-Backbone interact. energy: 1.361 local terms energy: -111.926051 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -24.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -330.277718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.277718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.277718 (E_RNA) where: Base-Base interactions energy: -217.322 where: short stacking energy: -101.779 Base-Backbone interact. energy: -2.710 local terms energy: -110.245450 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -33.453 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: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -309.544311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.544311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.544311 (E_RNA) where: Base-Base interactions energy: -204.069 where: short stacking energy: -87.473 Base-Backbone interact. energy: -0.242 local terms energy: -105.233057 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -13.423 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: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -318.744572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.744572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.744572 (E_RNA) where: Base-Base interactions energy: -209.544 where: short stacking energy: -80.797 Base-Backbone interact. energy: -0.050 local terms energy: -109.150486 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -138.313523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.313523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.313523 (E_RNA) where: Base-Base interactions energy: -61.399 where: short stacking energy: -30.388 Base-Backbone interact. energy: -0.214 local terms energy: -76.700126 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -3.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -122.281630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.281630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.281630 (E_RNA) where: Base-Base interactions energy: -48.288 where: short stacking energy: -31.708 Base-Backbone interact. energy: -0.121 local terms energy: -73.872488 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -118.635224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.635224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.635224 (E_RNA) where: Base-Base interactions energy: -55.643 where: short stacking energy: -30.641 Base-Backbone interact. energy: -0.335 local terms energy: -62.656622 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -11.107 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: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -385.397085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.397085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.397085 (E_RNA) where: Base-Base interactions energy: -264.596 where: short stacking energy: -121.868 Base-Backbone interact. energy: 0.067 local terms energy: -120.867779 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -374.662022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.662022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.662022 (E_RNA) where: Base-Base interactions energy: -254.079 where: short stacking energy: -113.268 Base-Backbone interact. energy: -0.009 local terms energy: -120.573580 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -376.547819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.547819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.547819 (E_RNA) where: Base-Base interactions energy: -258.639 where: short stacking energy: -121.114 Base-Backbone interact. energy: -0.037 local terms energy: -117.872063 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -331.652825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.652825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.652825 (E_RNA) where: Base-Base interactions energy: -223.191 where: short stacking energy: -99.463 Base-Backbone interact. energy: -0.103 local terms energy: -108.358411 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -27.206 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: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -304.952476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.952476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.952476 (E_RNA) where: Base-Base interactions energy: -195.952 where: short stacking energy: -81.661 Base-Backbone interact. energy: -0.013 local terms energy: -108.986649 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -28.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -333.397380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.397380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.397380 (E_RNA) where: Base-Base interactions energy: -228.072 where: short stacking energy: -98.115 Base-Backbone interact. energy: -0.224 local terms energy: -105.101144 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -30.310 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: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -313.589386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.589386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.589386 (E_RNA) where: Base-Base interactions energy: -214.143 where: short stacking energy: -84.769 Base-Backbone interact. energy: -0.214 local terms energy: -99.232916 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -22.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -192.357265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.357265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.357265 (E_RNA) where: Base-Base interactions energy: -107.049 where: short stacking energy: -58.466 Base-Backbone interact. energy: 0.866 local terms energy: -86.174056 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -109.644254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.644254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.644254 (E_RNA) where: Base-Base interactions energy: -43.270 where: short stacking energy: -40.787 Base-Backbone interact. energy: -0.070 local terms energy: -66.303942 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -5.249 tors. eta vs tors. theta energy: -5.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -115.041615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.041615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.041615 (E_RNA) where: Base-Base interactions energy: -43.542 where: short stacking energy: -34.257 Base-Backbone interact. energy: -1.978 local terms energy: -69.521613 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -396.323799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.323799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.323799 (E_RNA) where: Base-Base interactions energy: -263.374 where: short stacking energy: -121.853 Base-Backbone interact. energy: -0.028 local terms energy: -132.922579 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -39.475 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: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -386.949838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.949838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.949838 (E_RNA) where: Base-Base interactions energy: -265.557 where: short stacking energy: -120.251 Base-Backbone interact. energy: -0.866 local terms energy: -120.527657 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -372.378121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.378121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.378121 (E_RNA) where: Base-Base interactions energy: -254.561 where: short stacking energy: -109.838 Base-Backbone interact. energy: -0.030 local terms energy: -117.787512 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -30.341 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: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -344.152932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.152932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.152932 (E_RNA) where: Base-Base interactions energy: -232.559 where: short stacking energy: -96.348 Base-Backbone interact. energy: -0.358 local terms energy: -111.235654 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -31.307 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: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -327.496790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.496790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.496790 (E_RNA) where: Base-Base interactions energy: -224.807 where: short stacking energy: -90.206 Base-Backbone interact. energy: -0.571 local terms energy: -102.119153 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -25.324 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: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -325.688708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.688708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.688708 (E_RNA) where: Base-Base interactions energy: -212.713 where: short stacking energy: -98.253 Base-Backbone interact. energy: -0.061 local terms energy: -112.914682 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -27.465 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: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -319.778698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.778698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.778698 (E_RNA) where: Base-Base interactions energy: -219.270 where: short stacking energy: -96.008 Base-Backbone interact. energy: -0.091 local terms energy: -100.417309 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -32.667 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: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -196.185580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.185580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.185580 (E_RNA) where: Base-Base interactions energy: -117.242 where: short stacking energy: -60.945 Base-Backbone interact. energy: -0.327 local terms energy: -78.615873 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -9.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -110.229726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.229726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.229726 (E_RNA) where: Base-Base interactions energy: -41.630 where: short stacking energy: -35.098 Base-Backbone interact. energy: 1.450 local terms energy: -70.049555 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -101.067323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.067323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.067323 (E_RNA) where: Base-Base interactions energy: -37.791 where: short stacking energy: -31.056 Base-Backbone interact. energy: -0.186 local terms energy: -63.090156 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -9.663 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -1.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -390.613674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.613674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.613674 (E_RNA) where: Base-Base interactions energy: -265.149 where: short stacking energy: -120.511 Base-Backbone interact. energy: -0.211 local terms energy: -125.253491 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -385.119627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.119627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.119627 (E_RNA) where: Base-Base interactions energy: -261.775 where: short stacking energy: -124.662 Base-Backbone interact. energy: -0.011 local terms energy: -123.333620 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -377.730230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.730230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.730230 (E_RNA) where: Base-Base interactions energy: -259.478 where: short stacking energy: -115.218 Base-Backbone interact. energy: -0.016 local terms energy: -118.236871 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -350.266615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.266615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.266615 (E_RNA) where: Base-Base interactions energy: -236.005 where: short stacking energy: -107.040 Base-Backbone interact. energy: -0.725 local terms energy: -113.537060 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -30.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -334.997586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.997586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.997586 (E_RNA) where: Base-Base interactions energy: -234.939 where: short stacking energy: -95.692 Base-Backbone interact. energy: -0.085 local terms energy: -99.973508 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -24.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -301.806707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.806707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.806707 (E_RNA) where: Base-Base interactions energy: -208.149 where: short stacking energy: -85.503 Base-Backbone interact. energy: -0.460 local terms energy: -93.197849 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -22.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -315.651720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.651720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.651720 (E_RNA) where: Base-Base interactions energy: -208.380 where: short stacking energy: -86.756 Base-Backbone interact. energy: -0.749 local terms energy: -106.523561 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -28.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -214.983886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.983886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.983886 (E_RNA) where: Base-Base interactions energy: -125.976 where: short stacking energy: -53.779 Base-Backbone interact. energy: -0.394 local terms energy: -88.614437 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -15.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -115.800520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.800520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.800520 (E_RNA) where: Base-Base interactions energy: -39.390 where: short stacking energy: -30.823 Base-Backbone interact. energy: 3.711 local terms energy: -80.121930 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -5.382 tors. eta vs tors. theta energy: -7.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -110.492484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.492484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.492484 (E_RNA) where: Base-Base interactions energy: -33.593 where: short stacking energy: -29.375 Base-Backbone interact. energy: 1.526 local terms energy: -78.425590 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -5.437 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: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -398.653943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.653943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.653943 (E_RNA) where: Base-Base interactions energy: -269.225 where: short stacking energy: -128.892 Base-Backbone interact. energy: -0.003 local terms energy: -129.426607 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -389.262242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.262242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.262242 (E_RNA) where: Base-Base interactions energy: -273.812 where: short stacking energy: -113.027 Base-Backbone interact. energy: -0.162 local terms energy: -115.287857 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -370.503839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.503839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.503839 (E_RNA) where: Base-Base interactions energy: -246.006 where: short stacking energy: -110.701 Base-Backbone interact. energy: -0.002 local terms energy: -124.496059 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -35.999 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: 193 Temperature: 1.050000 Total energy: -345.666535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.666535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.666535 (E_RNA) where: Base-Base interactions energy: -232.332 where: short stacking energy: -100.300 Base-Backbone interact. energy: -0.420 local terms energy: -112.914528 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -27.206 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: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -341.070684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.070684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.070684 (E_RNA) where: Base-Base interactions energy: -235.341 where: short stacking energy: -85.057 Base-Backbone interact. energy: -0.786 local terms energy: -104.944564 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -307.878316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.878316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.878316 (E_RNA) where: Base-Base interactions energy: -200.113 where: short stacking energy: -81.989 Base-Backbone interact. energy: 0.149 local terms energy: -107.913900 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -313.073113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.073113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.073113 (E_RNA) where: Base-Base interactions energy: -212.125 where: short stacking energy: -87.678 Base-Backbone interact. energy: -0.604 local terms energy: -100.343844 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -21.095 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: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -213.907609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.907609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.907609 (E_RNA) where: Base-Base interactions energy: -133.649 where: short stacking energy: -58.533 Base-Backbone interact. energy: -1.324 local terms energy: -78.934626 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -10.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -118.570659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.570659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.570659 (E_RNA) where: Base-Base interactions energy: -44.994 where: short stacking energy: -32.528 Base-Backbone interact. energy: -1.741 local terms energy: -71.835632 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -3.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -117.880688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.880688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.880688 (E_RNA) where: Base-Base interactions energy: -44.152 where: short stacking energy: -33.851 Base-Backbone interact. energy: -0.224 local terms energy: -73.504575 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -3.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -394.534010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.534010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.534010 (E_RNA) where: Base-Base interactions energy: -268.959 where: short stacking energy: -124.560 Base-Backbone interact. energy: -1.461 local terms energy: -124.114368 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -391.770580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.770580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.770580 (E_RNA) where: Base-Base interactions energy: -267.048 where: short stacking energy: -120.791 Base-Backbone interact. energy: -1.021 local terms energy: -123.701783 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -354.515159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.515159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.515159 (E_RNA) where: Base-Base interactions energy: -249.812 where: short stacking energy: -97.625 Base-Backbone interact. energy: -0.266 local terms energy: -104.437075 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -27.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -370.425913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.425913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.425913 (E_RNA) where: Base-Base interactions energy: -256.138 where: short stacking energy: -115.504 Base-Backbone interact. energy: -0.041 local terms energy: -114.247022 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -316.797151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.797151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.797151 (E_RNA) where: Base-Base interactions energy: -206.500 where: short stacking energy: -79.721 Base-Backbone interact. energy: -0.047 local terms energy: -110.249480 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -309.431329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.431329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.431329 (E_RNA) where: Base-Base interactions energy: -204.109 where: short stacking energy: -82.722 Base-Backbone interact. energy: -0.107 local terms energy: -105.214656 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -300.339229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.339229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.339229 (E_RNA) where: Base-Base interactions energy: -199.779 where: short stacking energy: -85.778 Base-Backbone interact. energy: -0.196 local terms energy: -100.364232 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -26.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -243.673071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.673071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.673071 (E_RNA) where: Base-Base interactions energy: -151.088 where: short stacking energy: -68.784 Base-Backbone interact. energy: -0.188 local terms energy: -92.396808 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -18.687 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: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -120.715697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.715697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.715697 (E_RNA) where: Base-Base interactions energy: -41.773 where: short stacking energy: -33.343 Base-Backbone interact. energy: -0.189 local terms energy: -78.753460 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -4.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -113.146087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.146087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.146087 (E_RNA) where: Base-Base interactions energy: -43.131 where: short stacking energy: -44.967 Base-Backbone interact. energy: -0.558 local terms energy: -69.457217 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -5.196 tors. eta vs tors. theta energy: -7.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -381.130575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.130575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.130575 (E_RNA) where: Base-Base interactions energy: -260.860 where: short stacking energy: -113.918 Base-Backbone interact. energy: -0.007 local terms energy: -120.264005 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -29.559 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: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -361.093577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.093577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.093577 (E_RNA) where: Base-Base interactions energy: -245.609 where: short stacking energy: -102.775 Base-Backbone interact. energy: -0.471 local terms energy: -115.013476 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -380.718700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.718700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.718700 (E_RNA) where: Base-Base interactions energy: -264.026 where: short stacking energy: -121.214 Base-Backbone interact. energy: -0.592 local terms energy: -116.100785 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -374.450402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.450402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.450402 (E_RNA) where: Base-Base interactions energy: -251.508 where: short stacking energy: -113.624 Base-Backbone interact. energy: -0.107 local terms energy: -122.835358 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -319.452918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.452918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.452918 (E_RNA) where: Base-Base interactions energy: -209.386 where: short stacking energy: -86.667 Base-Backbone interact. energy: -0.125 local terms energy: -109.941597 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -28.593 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: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -308.552486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.552486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.552486 (E_RNA) where: Base-Base interactions energy: -206.821 where: short stacking energy: -87.922 Base-Backbone interact. energy: -0.200 local terms energy: -101.531252 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -25.332 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: 195 Temperature: 1.200000 Total energy: -283.697471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.697471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.697471 (E_RNA) where: Base-Base interactions energy: -180.876 where: short stacking energy: -72.645 Base-Backbone interact. energy: -0.074 local terms energy: -102.748336 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -15.500 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: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -122.127404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.127404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.127404 (E_RNA) where: Base-Base interactions energy: -40.336 where: short stacking energy: -40.336 Base-Backbone interact. energy: -0.282 local terms energy: -81.509825 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -0.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -202.183350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.183350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.183350 (E_RNA) where: Base-Base interactions energy: -109.517 where: short stacking energy: -48.523 Base-Backbone interact. energy: -0.079 local terms energy: -92.587440 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -12.713 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: 195 Temperature: 1.350000 Total energy: -102.886655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.886655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.886655 (E_RNA) where: Base-Base interactions energy: -45.506 where: short stacking energy: -39.998 Base-Backbone interact. energy: -0.309 local terms energy: -57.070816 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -10.460 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: 1.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -396.019618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.019618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.019618 (E_RNA) where: Base-Base interactions energy: -268.157 where: short stacking energy: -118.001 Base-Backbone interact. energy: -0.387 local terms energy: -127.475792 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -359.808241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.808241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.808241 (E_RNA) where: Base-Base interactions energy: -252.260 where: short stacking energy: -95.601 Base-Backbone interact. energy: 0.752 local terms energy: -108.300055 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -29.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -369.338034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.338034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.338034 (E_RNA) where: Base-Base interactions energy: -253.468 where: short stacking energy: -114.420 Base-Backbone interact. energy: -0.015 local terms energy: -115.855065 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -16.846 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: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -366.139684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.139684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.139684 (E_RNA) where: Base-Base interactions energy: -251.789 where: short stacking energy: -110.688 Base-Backbone interact. energy: 0.086 local terms energy: -114.436793 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -31.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -323.998909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.998909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.998909 (E_RNA) where: Base-Base interactions energy: -222.093 where: short stacking energy: -99.004 Base-Backbone interact. energy: -0.142 local terms energy: -101.763805 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -26.382 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: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -323.577511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.577511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.577511 (E_RNA) where: Base-Base interactions energy: -216.531 where: short stacking energy: -94.061 Base-Backbone interact. energy: -0.186 local terms energy: -106.860577 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -294.142742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.142742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.142742 (E_RNA) where: Base-Base interactions energy: -202.192 where: short stacking energy: -85.901 Base-Backbone interact. energy: -0.544 local terms energy: -91.406827 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -137.646252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.646252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.646252 (E_RNA) where: Base-Base interactions energy: -50.170 where: short stacking energy: -46.471 Base-Backbone interact. energy: -0.267 local terms energy: -87.208771 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -9.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -141.422857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.422857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.422857 (E_RNA) where: Base-Base interactions energy: -60.952 where: short stacking energy: -35.813 Base-Backbone interact. energy: -0.277 local terms energy: -80.194274 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -0.987 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: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -106.032129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.032129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.032129 (E_RNA) where: Base-Base interactions energy: -38.557 where: short stacking energy: -25.339 Base-Backbone interact. energy: -0.332 local terms energy: -67.143087 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -0.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -374.869643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.869643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.869643 (E_RNA) where: Base-Base interactions energy: -249.608 where: short stacking energy: -115.841 Base-Backbone interact. energy: -0.724 local terms energy: -124.537836 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -375.801148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.801148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.801148 (E_RNA) where: Base-Base interactions energy: -260.455 where: short stacking energy: -115.678 Base-Backbone interact. energy: -0.592 local terms energy: -114.754517 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -346.653355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.653355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.653355 (E_RNA) where: Base-Base interactions energy: -236.489 where: short stacking energy: -103.283 Base-Backbone interact. energy: -0.264 local terms energy: -109.900276 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -376.527498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.527498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.527498 (E_RNA) where: Base-Base interactions energy: -254.711 where: short stacking energy: -116.723 Base-Backbone interact. energy: -0.575 local terms energy: -121.241504 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -38.358 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: 197 Temperature: 1.100000 Total energy: -327.200654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.200654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.200654 (E_RNA) where: Base-Base interactions energy: -222.347 where: short stacking energy: -89.097 Base-Backbone interact. energy: -0.665 local terms energy: -104.188194 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -27.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -300.750262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.750262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.750262 (E_RNA) where: Base-Base interactions energy: -209.291 where: short stacking energy: -91.028 Base-Backbone interact. energy: -0.037 local terms energy: -91.422170 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -24.420 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: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -298.824944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.824944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.824944 (E_RNA) where: Base-Base interactions energy: -203.444 where: short stacking energy: -80.508 Base-Backbone interact. energy: -1.572 local terms energy: -93.808315 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -24.406 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: 197 Temperature: 1.250000 Total energy: -132.178895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.178895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.178895 (E_RNA) where: Base-Base interactions energy: -58.648 where: short stacking energy: -39.091 Base-Backbone interact. energy: -0.101 local terms energy: -73.429020 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -7.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -132.369514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.369514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.369514 (E_RNA) where: Base-Base interactions energy: -59.642 where: short stacking energy: -41.162 Base-Backbone interact. energy: 2.105 local terms energy: -74.831816 where: bonds (distance) C4'-P energy: -12.407 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -9.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -108.040587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.040587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.040587 (E_RNA) where: Base-Base interactions energy: -37.295 where: short stacking energy: -36.416 Base-Backbone interact. energy: -0.108 local terms energy: -70.637400 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -9.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -386.236468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.236468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.236468 (E_RNA) where: Base-Base interactions energy: -260.293 where: short stacking energy: -112.333 Base-Backbone interact. energy: -0.002 local terms energy: -125.941377 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -19.419 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: 198 Temperature: 0.950000 Total energy: -376.653548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.653548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.653548 (E_RNA) where: Base-Base interactions energy: -252.931 where: short stacking energy: -110.253 Base-Backbone interact. energy: -0.502 local terms energy: -123.220447 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -371.558414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.558414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.558414 (E_RNA) where: Base-Base interactions energy: -256.085 where: short stacking energy: -110.105 Base-Backbone interact. energy: -0.021 local terms energy: -115.451944 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -338.864961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.864961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.864961 (E_RNA) where: Base-Base interactions energy: -236.246 where: short stacking energy: -90.714 Base-Backbone interact. energy: -0.178 local terms energy: -102.441203 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -322.386785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.386785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.386785 (E_RNA) where: Base-Base interactions energy: -219.908 where: short stacking energy: -91.346 Base-Backbone interact. energy: 0.041 local terms energy: -102.519862 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -24.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -302.884125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.884125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.884125 (E_RNA) where: Base-Base interactions energy: -204.314 where: short stacking energy: -88.617 Base-Backbone interact. energy: -0.116 local terms energy: -98.454606 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -26.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -313.288759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.288759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.288759 (E_RNA) where: Base-Base interactions energy: -208.727 where: short stacking energy: -91.078 Base-Backbone interact. energy: 0.271 local terms energy: -104.833113 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -27.071 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: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -117.947975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.947975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.947975 (E_RNA) where: Base-Base interactions energy: -49.879 where: short stacking energy: -49.383 Base-Backbone interact. energy: -0.414 local terms energy: -67.655015 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -2.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -114.601419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.601419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.601419 (E_RNA) where: Base-Base interactions energy: -42.354 where: short stacking energy: -33.896 Base-Backbone interact. energy: -2.086 local terms energy: -70.161275 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: 0.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -114.985906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.985906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.985906 (E_RNA) where: Base-Base interactions energy: -54.959 where: short stacking energy: -49.082 Base-Backbone interact. energy: 2.822 local terms energy: -62.848808 where: bonds (distance) C4'-P energy: -11.820 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -3.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -390.570263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.570263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.570263 (E_RNA) where: Base-Base interactions energy: -256.637 where: short stacking energy: -114.476 Base-Backbone interact. energy: -0.690 local terms energy: -133.243818 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -394.879940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.879940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.879940 (E_RNA) where: Base-Base interactions energy: -261.838 where: short stacking energy: -116.228 Base-Backbone interact. energy: -0.827 local terms energy: -132.215180 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -33.668 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: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -374.425475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.425475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.425475 (E_RNA) where: Base-Base interactions energy: -250.916 where: short stacking energy: -108.490 Base-Backbone interact. energy: -0.001 local terms energy: -123.507984 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -15.780 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: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -342.983123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.983123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.983123 (E_RNA) where: Base-Base interactions energy: -230.526 where: short stacking energy: -89.994 Base-Backbone interact. energy: -0.033 local terms energy: -112.424380 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -20.754 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: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -340.754474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.754474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.754474 (E_RNA) where: Base-Base interactions energy: -239.971 where: short stacking energy: -97.737 Base-Backbone interact. energy: -0.821 local terms energy: -99.961867 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -30.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -309.733249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.733249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.733249 (E_RNA) where: Base-Base interactions energy: -212.938 where: short stacking energy: -91.417 Base-Backbone interact. energy: -0.147 local terms energy: -96.648088 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -23.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -275.429637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.429637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.429637 (E_RNA) where: Base-Base interactions energy: -175.769 where: short stacking energy: -77.160 Base-Backbone interact. energy: -0.051 local terms energy: -99.609084 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -23.771 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: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -117.466653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.466653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.466653 (E_RNA) where: Base-Base interactions energy: -43.463 where: short stacking energy: -33.148 Base-Backbone interact. energy: -0.285 local terms energy: -73.718536 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: 4.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -175.241776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.241776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.241776 (E_RNA) where: Base-Base interactions energy: -108.592 where: short stacking energy: -55.919 Base-Backbone interact. energy: -0.775 local terms energy: -65.874914 where: bonds (distance) C4'-P energy: -10.305 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -5.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -127.500823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.500823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.500823 (E_RNA) where: Base-Base interactions energy: -47.479 where: short stacking energy: -39.050 Base-Backbone interact. energy: -0.462 local terms energy: -79.559794 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -2.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -392.012073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.012073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.012073 (E_RNA) where: Base-Base interactions energy: -267.430 where: short stacking energy: -115.885 Base-Backbone interact. energy: -0.010 local terms energy: -124.572856 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -38.391 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: 200 Temperature: 0.950000 Total energy: -385.422216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.422216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.422216 (E_RNA) where: Base-Base interactions energy: -255.248 where: short stacking energy: -114.174 Base-Backbone interact. energy: -0.448 local terms energy: -129.726752 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -19.695 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: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -378.176932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.176932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.176932 (E_RNA) where: Base-Base interactions energy: -260.673 where: short stacking energy: -120.216 Base-Backbone interact. energy: 0.267 local terms energy: -117.771431 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -38.480 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: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -348.794664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.794664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.794664 (E_RNA) where: Base-Base interactions energy: -230.321 where: short stacking energy: -93.070 Base-Backbone interact. energy: -0.143 local terms energy: -118.330362 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -25.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -348.149349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.149349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.149349 (E_RNA) where: Base-Base interactions energy: -241.056 where: short stacking energy: -101.154 Base-Backbone interact. energy: -0.043 local terms energy: -107.050289 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -29.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -315.116079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.116079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.116079 (E_RNA) where: Base-Base interactions energy: -210.042 where: short stacking energy: -90.977 Base-Backbone interact. energy: -0.669 local terms energy: -104.404569 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -25.237 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: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -274.209540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.209540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.209540 (E_RNA) where: Base-Base interactions energy: -179.368 where: short stacking energy: -81.076 Base-Backbone interact. energy: -3.389 local terms energy: -91.452791 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -22.281 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: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -121.452919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.452919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.452919 (E_RNA) where: Base-Base interactions energy: -42.249 where: short stacking energy: -30.428 Base-Backbone interact. energy: -0.230 local terms energy: -78.974082 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -2.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -186.885790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.885790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.885790 (E_RNA) where: Base-Base interactions energy: -99.103 where: short stacking energy: -59.457 Base-Backbone interact. energy: -0.056 local terms energy: -87.726527 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -8.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -116.518917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.518917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.518917 (E_RNA) where: Base-Base interactions energy: -56.518 where: short stacking energy: -32.653 Base-Backbone interact. energy: 0.426 local terms energy: -60.427279 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: 3.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -386.904702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.904702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.904702 (E_RNA) where: Base-Base interactions energy: -249.032 where: short stacking energy: -118.998 Base-Backbone interact. energy: -0.142 local terms energy: -137.731433 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -383.093728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.093728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.093728 (E_RNA) where: Base-Base interactions energy: -264.423 where: short stacking energy: -112.906 Base-Backbone interact. energy: -0.002 local terms energy: -118.668414 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -371.452433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.452433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.452433 (E_RNA) where: Base-Base interactions energy: -242.801 where: short stacking energy: -113.372 Base-Backbone interact. energy: -0.608 local terms energy: -128.044216 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -20.278 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: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -347.079498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.079498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.079498 (E_RNA) where: Base-Base interactions energy: -245.964 where: short stacking energy: -99.505 Base-Backbone interact. energy: 5.528 local terms energy: -106.644083 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -17.385 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: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -356.809689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.809689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.809689 (E_RNA) where: Base-Base interactions energy: -244.509 where: short stacking energy: -102.429 Base-Backbone interact. energy: -0.220 local terms energy: -112.080512 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -29.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -322.107255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.107255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.107255 (E_RNA) where: Base-Base interactions energy: -213.297 where: short stacking energy: -99.351 Base-Backbone interact. energy: -0.442 local terms energy: -108.368216 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -29.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -253.969226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.969226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.969226 (E_RNA) where: Base-Base interactions energy: -164.192 where: short stacking energy: -71.015 Base-Backbone interact. energy: -0.761 local terms energy: -89.015401 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -4.671 tors. eta vs tors. theta energy: -19.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -144.996594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.996594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.996594 (E_RNA) where: Base-Base interactions energy: -64.546 where: short stacking energy: -55.365 Base-Backbone interact. energy: -0.041 local terms energy: -80.409144 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -10.878 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: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -154.960157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.960157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.960157 (E_RNA) where: Base-Base interactions energy: -80.540 where: short stacking energy: -33.819 Base-Backbone interact. energy: -0.439 local terms energy: -73.981206 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -110.561241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.561241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.561241 (E_RNA) where: Base-Base interactions energy: -35.049 where: short stacking energy: -25.651 Base-Backbone interact. energy: -1.144 local terms energy: -74.367601 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -396.994633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.994633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.994633 (E_RNA) where: Base-Base interactions energy: -272.496 where: short stacking energy: -124.113 Base-Backbone interact. energy: -0.000 local terms energy: -124.498767 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -20.578 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: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -381.529386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.529386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.529386 (E_RNA) where: Base-Base interactions energy: -263.991 where: short stacking energy: -117.599 Base-Backbone interact. energy: -0.005 local terms energy: -117.533097 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -352.447289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.447289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.447289 (E_RNA) where: Base-Base interactions energy: -237.437 where: short stacking energy: -90.722 Base-Backbone interact. energy: -0.109 local terms energy: -114.901246 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -29.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -363.569495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.569495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.569495 (E_RNA) where: Base-Base interactions energy: -251.197 where: short stacking energy: -114.196 Base-Backbone interact. energy: -0.004 local terms energy: -112.368637 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -17.334 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: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -323.294788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.294788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.294788 (E_RNA) where: Base-Base interactions energy: -221.956 where: short stacking energy: -94.839 Base-Backbone interact. energy: 0.800 local terms energy: -102.138977 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -27.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -323.118466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.118466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.118466 (E_RNA) where: Base-Base interactions energy: -221.342 where: short stacking energy: -88.486 Base-Backbone interact. energy: 0.146 local terms energy: -101.922804 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -23.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -251.126657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.126657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.126657 (E_RNA) where: Base-Base interactions energy: -160.258 where: short stacking energy: -76.852 Base-Backbone interact. energy: -1.726 local terms energy: -89.143384 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -18.269 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: 202 Temperature: 1.250000 Total energy: -113.719469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.719469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.719469 (E_RNA) where: Base-Base interactions energy: -37.414 where: short stacking energy: -31.405 Base-Backbone interact. energy: -2.222 local terms energy: -74.083544 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -9.259 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: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -127.184800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.184800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.184800 (E_RNA) where: Base-Base interactions energy: -59.522 where: short stacking energy: -34.927 Base-Backbone interact. energy: -0.264 local terms energy: -67.398763 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -103.598145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.598145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.598145 (E_RNA) where: Base-Base interactions energy: -31.975 where: short stacking energy: -22.480 Base-Backbone interact. energy: 0.844 local terms energy: -72.467019 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: 2.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -399.327318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.327318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.327318 (E_RNA) where: Base-Base interactions energy: -271.757 where: short stacking energy: -123.296 Base-Backbone interact. energy: -0.305 local terms energy: -127.265945 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -363.175762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.175762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.175762 (E_RNA) where: Base-Base interactions energy: -250.010 where: short stacking energy: -104.106 Base-Backbone interact. energy: -0.234 local terms energy: -112.930887 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -32.891 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: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -382.037715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.037715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.037715 (E_RNA) where: Base-Base interactions energy: -261.909 where: short stacking energy: -115.144 Base-Backbone interact. energy: -0.124 local terms energy: -120.005617 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -366.396922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.396922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.396922 (E_RNA) where: Base-Base interactions energy: -254.675 where: short stacking energy: -109.698 Base-Backbone interact. energy: -1.045 local terms energy: -110.676626 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -342.842374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.842374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.842374 (E_RNA) where: Base-Base interactions energy: -235.760 where: short stacking energy: -97.947 Base-Backbone interact. energy: -0.320 local terms energy: -106.762875 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -12.550 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: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -293.821478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.821478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.821478 (E_RNA) where: Base-Base interactions energy: -196.095 where: short stacking energy: -79.408 Base-Backbone interact. energy: -0.340 local terms energy: -97.386421 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -21.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -250.444909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.444909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.444909 (E_RNA) where: Base-Base interactions energy: -161.033 where: short stacking energy: -69.173 Base-Backbone interact. energy: -0.727 local terms energy: -88.684940 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -13.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -121.758648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.758648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.758648 (E_RNA) where: Base-Base interactions energy: -51.130 where: short stacking energy: -37.260 Base-Backbone interact. energy: 0.337 local terms energy: -70.965472 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -1.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -114.635258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.635258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.635258 (E_RNA) where: Base-Base interactions energy: -53.009 where: short stacking energy: -43.994 Base-Backbone interact. energy: -1.346 local terms energy: -60.279893 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: 2.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -115.844147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.844147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.844147 (E_RNA) where: Base-Base interactions energy: -44.637 where: short stacking energy: -41.539 Base-Backbone interact. energy: -0.115 local terms energy: -71.092576 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -3.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -373.717110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.717110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.717110 (E_RNA) where: Base-Base interactions energy: -250.626 where: short stacking energy: -99.813 Base-Backbone interact. energy: -0.092 local terms energy: -122.998758 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -31.357 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: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -402.860299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.860299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.860299 (E_RNA) where: Base-Base interactions energy: -278.528 where: short stacking energy: -130.901 Base-Backbone interact. energy: -0.292 local terms energy: -124.039557 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -16.822 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: 204 Temperature: 1.000000 Total energy: -374.821860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.821860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.821860 (E_RNA) where: Base-Base interactions energy: -256.930 where: short stacking energy: -108.805 Base-Backbone interact. energy: -0.118 local terms energy: -117.774213 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -365.024460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.024460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.024460 (E_RNA) where: Base-Base interactions energy: -246.463 where: short stacking energy: -110.222 Base-Backbone interact. energy: -0.006 local terms energy: -118.554872 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -32.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -339.270629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.270629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.270629 (E_RNA) where: Base-Base interactions energy: -226.151 where: short stacking energy: -100.721 Base-Backbone interact. energy: 0.579 local terms energy: -113.698468 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -14.601 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: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -296.898858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.898858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.898858 (E_RNA) where: Base-Base interactions energy: -209.777 where: short stacking energy: -85.572 Base-Backbone interact. energy: -0.897 local terms energy: -86.224524 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -22.213 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: 204 Temperature: 1.200000 Total energy: -247.531454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.531454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.531454 (E_RNA) where: Base-Base interactions energy: -162.583 where: short stacking energy: -72.695 Base-Backbone interact. energy: -1.276 local terms energy: -83.672217 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -17.666 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: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -119.933936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.933936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.933936 (E_RNA) where: Base-Base interactions energy: -50.881 where: short stacking energy: -45.280 Base-Backbone interact. energy: 0.930 local terms energy: -69.983037 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -111.093375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.093375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.093375 (E_RNA) where: Base-Base interactions energy: -46.013 where: short stacking energy: -32.439 Base-Backbone interact. energy: -0.281 local terms energy: -64.798917 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: 0.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -113.337815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.337815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.337815 (E_RNA) where: Base-Base interactions energy: -50.565 where: short stacking energy: -32.674 Base-Backbone interact. energy: -0.203 local terms energy: -62.569485 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: 2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -367.392787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.392787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.392787 (E_RNA) where: Base-Base interactions energy: -255.791 where: short stacking energy: -108.517 Base-Backbone interact. energy: -0.816 local terms energy: -110.786243 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -386.436441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.436441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.436441 (E_RNA) where: Base-Base interactions energy: -266.237 where: short stacking energy: -120.581 Base-Backbone interact. energy: -0.048 local terms energy: -120.152091 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -37.067 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: 205 Temperature: 1.000000 Total energy: -375.814388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.814388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.814388 (E_RNA) where: Base-Base interactions energy: -255.275 where: short stacking energy: -104.476 Base-Backbone interact. energy: -0.010 local terms energy: -120.530161 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -364.497333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.497333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.497333 (E_RNA) where: Base-Base interactions energy: -246.188 where: short stacking energy: -110.202 Base-Backbone interact. energy: -0.005 local terms energy: -118.304652 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -328.236454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.236454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.236454 (E_RNA) where: Base-Base interactions energy: -217.013 where: short stacking energy: -97.416 Base-Backbone interact. energy: -0.770 local terms energy: -110.454071 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -30.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -316.592882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.592882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.592882 (E_RNA) where: Base-Base interactions energy: -207.856 where: short stacking energy: -96.295 Base-Backbone interact. energy: -0.141 local terms energy: -108.595761 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -23.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -256.905096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.905096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.905096 (E_RNA) where: Base-Base interactions energy: -160.878 where: short stacking energy: -70.052 Base-Backbone interact. energy: -0.461 local terms energy: -95.566156 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -21.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -130.535980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.535980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.535980 (E_RNA) where: Base-Base interactions energy: -50.560 where: short stacking energy: -50.336 Base-Backbone interact. energy: 1.009 local terms energy: -80.984785 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -4.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -112.103799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.103799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.103799 (E_RNA) where: Base-Base interactions energy: -30.378 where: short stacking energy: -24.707 Base-Backbone interact. energy: -0.266 local terms energy: -81.459734 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -15.188 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: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -120.897666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.897666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.897666 (E_RNA) where: Base-Base interactions energy: -49.353 where: short stacking energy: -40.895 Base-Backbone interact. energy: -0.363 local terms energy: -71.182398 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -0.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -390.527244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.527244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.527244 (E_RNA) where: Base-Base interactions energy: -267.740 where: short stacking energy: -119.774 Base-Backbone interact. energy: -1.362 local terms energy: -121.425071 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -358.173695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.173695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.173695 (E_RNA) where: Base-Base interactions energy: -242.222 where: short stacking energy: -96.869 Base-Backbone interact. energy: -0.120 local terms energy: -115.831462 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -388.723583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.723583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.723583 (E_RNA) where: Base-Base interactions energy: -261.181 where: short stacking energy: -122.858 Base-Backbone interact. energy: -0.690 local terms energy: -126.852416 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -374.376400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.376400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.376400 (E_RNA) where: Base-Base interactions energy: -247.349 where: short stacking energy: -117.121 Base-Backbone interact. energy: -0.405 local terms energy: -126.622281 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -312.486285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.486285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.486285 (E_RNA) where: Base-Base interactions energy: -211.735 where: short stacking energy: -81.649 Base-Backbone interact. energy: -0.922 local terms energy: -99.829391 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -23.412 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: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -324.261669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.261669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.261669 (E_RNA) where: Base-Base interactions energy: -217.809 where: short stacking energy: -91.480 Base-Backbone interact. energy: -0.294 local terms energy: -106.158730 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -257.434453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.434453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.434453 (E_RNA) where: Base-Base interactions energy: -161.102 where: short stacking energy: -68.568 Base-Backbone interact. energy: -0.339 local terms energy: -95.992808 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -16.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -115.754927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.754927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.754927 (E_RNA) where: Base-Base interactions energy: -39.860 where: short stacking energy: -29.495 Base-Backbone interact. energy: -0.200 local terms energy: -75.695014 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -15.029 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: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -112.448404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.448404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.448404 (E_RNA) where: Base-Base interactions energy: -49.406 where: short stacking energy: -31.129 Base-Backbone interact. energy: 5.685 local terms energy: -68.727688 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: 5.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -105.087010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.087010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.087010 (E_RNA) where: Base-Base interactions energy: -38.219 where: short stacking energy: -34.922 Base-Backbone interact. energy: -1.234 local terms energy: -65.633773 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -7.993 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: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -381.759644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.759644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.759644 (E_RNA) where: Base-Base interactions energy: -262.884 where: short stacking energy: -115.835 Base-Backbone interact. energy: -0.002 local terms energy: -118.873138 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -390.749474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.749474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.749474 (E_RNA) where: Base-Base interactions energy: -263.587 where: short stacking energy: -111.935 Base-Backbone interact. energy: -0.495 local terms energy: -126.667361 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -360.614088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.614088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.614088 (E_RNA) where: Base-Base interactions energy: -241.383 where: short stacking energy: -106.791 Base-Backbone interact. energy: -0.454 local terms energy: -118.776558 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -333.688014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.688014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.688014 (E_RNA) where: Base-Base interactions energy: -222.260 where: short stacking energy: -92.505 Base-Backbone interact. energy: -0.182 local terms energy: -111.245915 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -29.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -357.417694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.417694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.417694 (E_RNA) where: Base-Base interactions energy: -240.292 where: short stacking energy: -102.459 Base-Backbone interact. energy: -0.013 local terms energy: -117.112993 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -34.955 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: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -298.679999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.679999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.679999 (E_RNA) where: Base-Base interactions energy: -208.852 where: short stacking energy: -82.962 Base-Backbone interact. energy: 1.752 local terms energy: -91.579437 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -20.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -309.285637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.285637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.285637 (E_RNA) where: Base-Base interactions energy: -203.013 where: short stacking energy: -82.349 Base-Backbone interact. energy: -0.113 local terms energy: -106.159737 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -133.447997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.447997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.447997 (E_RNA) where: Base-Base interactions energy: -59.679 where: short stacking energy: -38.201 Base-Backbone interact. energy: -0.519 local terms energy: -73.250239 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: 1.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -117.297287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.297287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.297287 (E_RNA) where: Base-Base interactions energy: -46.208 where: short stacking energy: -35.615 Base-Backbone interact. energy: -0.113 local terms energy: -70.976842 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -5.024 tors. eta vs tors. theta energy: -6.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -105.231357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.231357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.231357 (E_RNA) where: Base-Base interactions energy: -36.392 where: short stacking energy: -32.178 Base-Backbone interact. energy: -0.229 local terms energy: -68.609647 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -2.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -391.184003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.184003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.184003 (E_RNA) where: Base-Base interactions energy: -266.256 where: short stacking energy: -121.721 Base-Backbone interact. energy: -0.041 local terms energy: -124.887020 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -18.321 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: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -387.132591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.132591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.132591 (E_RNA) where: Base-Base interactions energy: -270.978 where: short stacking energy: -127.799 Base-Backbone interact. energy: -0.570 local terms energy: -115.584725 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -346.297049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.297049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.297049 (E_RNA) where: Base-Base interactions energy: -224.670 where: short stacking energy: -97.059 Base-Backbone interact. energy: -0.428 local terms energy: -121.199516 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -343.115500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.115500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.115500 (E_RNA) where: Base-Base interactions energy: -241.006 where: short stacking energy: -90.709 Base-Backbone interact. energy: -0.008 local terms energy: -102.101284 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -25.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -364.983513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.983513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.983513 (E_RNA) where: Base-Base interactions energy: -251.427 where: short stacking energy: -104.827 Base-Backbone interact. energy: -0.261 local terms energy: -113.295041 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -323.625526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.625526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.625526 (E_RNA) where: Base-Base interactions energy: -222.526 where: short stacking energy: -84.995 Base-Backbone interact. energy: -0.970 local terms energy: -100.129334 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -23.422 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: 208 Temperature: 1.200000 Total energy: -281.838720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.838720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.838720 (E_RNA) where: Base-Base interactions energy: -191.725 where: short stacking energy: -93.563 Base-Backbone interact. energy: -0.216 local terms energy: -89.897402 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -10.162 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -116.515476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.515476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.515476 (E_RNA) where: Base-Base interactions energy: -42.283 where: short stacking energy: -38.051 Base-Backbone interact. energy: -0.676 local terms energy: -73.556712 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -2.256 tors. eta vs tors. theta energy: -7.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -117.067225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.067225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.067225 (E_RNA) where: Base-Base interactions energy: -41.790 where: short stacking energy: -40.407 Base-Backbone interact. energy: -0.215 local terms energy: -75.061703 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -109.467826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.467826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.467826 (E_RNA) where: Base-Base interactions energy: -52.285 where: short stacking energy: -39.619 Base-Backbone interact. energy: -0.376 local terms energy: -56.806926 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -3.544 tors. eta vs tors. theta energy: -1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -398.591808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.591808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.591808 (E_RNA) where: Base-Base interactions energy: -275.494 where: short stacking energy: -122.290 Base-Backbone interact. energy: -0.129 local terms energy: -122.968723 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -374.943556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.943556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.943556 (E_RNA) where: Base-Base interactions energy: -258.267 where: short stacking energy: -110.645 Base-Backbone interact. energy: -0.460 local terms energy: -116.216814 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -16.935 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: 3, replica: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -360.963271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.963271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.963271 (E_RNA) where: Base-Base interactions energy: -249.455 where: short stacking energy: -105.644 Base-Backbone interact. energy: -0.345 local terms energy: -111.162982 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -28.426 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: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -367.759880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.759880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.759880 (E_RNA) where: Base-Base interactions energy: -245.038 where: short stacking energy: -114.449 Base-Backbone interact. energy: -0.688 local terms energy: -122.033523 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -16.349 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: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -330.717785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.717785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.717785 (E_RNA) where: Base-Base interactions energy: -225.573 where: short stacking energy: -98.670 Base-Backbone interact. energy: -0.030 local terms energy: -105.114904 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -16.296 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: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -321.571980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.571980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.571980 (E_RNA) where: Base-Base interactions energy: -214.937 where: short stacking energy: -91.219 Base-Backbone interact. energy: -0.180 local terms energy: -106.455400 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -23.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -296.495872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.495872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.495872 (E_RNA) where: Base-Base interactions energy: -192.373 where: short stacking energy: -79.011 Base-Backbone interact. energy: -1.055 local terms energy: -103.068343 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -21.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -131.259213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.259213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.259213 (E_RNA) where: Base-Base interactions energy: -58.050 where: short stacking energy: -47.342 Base-Backbone interact. energy: -1.279 local terms energy: -71.929511 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: 1.649 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: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -118.880703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.880703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.880703 (E_RNA) where: Base-Base interactions energy: -42.378 where: short stacking energy: -41.564 Base-Backbone interact. energy: 0.461 local terms energy: -76.964153 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -5.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -108.538701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.538701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.538701 (E_RNA) where: Base-Base interactions energy: -41.552 where: short stacking energy: -34.067 Base-Backbone interact. energy: -0.139 local terms energy: -66.847249 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: 2.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -395.007437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.007437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.007437 (E_RNA) where: Base-Base interactions energy: -272.422 where: short stacking energy: -122.039 Base-Backbone interact. energy: -0.025 local terms energy: -122.559666 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -351.242751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.242751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.242751 (E_RNA) where: Base-Base interactions energy: -249.957 where: short stacking energy: -108.159 Base-Backbone interact. energy: -0.194 local terms energy: -101.092247 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -28.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -385.586399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.586399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.586399 (E_RNA) where: Base-Base interactions energy: -262.771 where: short stacking energy: -118.892 Base-Backbone interact. energy: -0.005 local terms energy: -122.811287 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -346.218811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.218811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.218811 (E_RNA) where: Base-Base interactions energy: -235.672 where: short stacking energy: -96.172 Base-Backbone interact. energy: -0.014 local terms energy: -110.533178 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -324.517641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.517641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.517641 (E_RNA) where: Base-Base interactions energy: -231.452 where: short stacking energy: -88.256 Base-Backbone interact. energy: 0.869 local terms energy: -93.934320 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -317.810363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.810363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.810363 (E_RNA) where: Base-Base interactions energy: -211.409 where: short stacking energy: -91.558 Base-Backbone interact. energy: 0.440 local terms energy: -106.840794 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -28.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -297.970732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.970732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.970732 (E_RNA) where: Base-Base interactions energy: -199.290 where: short stacking energy: -82.529 Base-Backbone interact. energy: -0.379 local terms energy: -98.301892 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -22.383 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: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -109.690306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.690306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.690306 (E_RNA) where: Base-Base interactions energy: -40.345 where: short stacking energy: -40.345 Base-Backbone interact. energy: -0.370 local terms energy: -68.975593 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -113.196208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.196208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.196208 (E_RNA) where: Base-Base interactions energy: -42.257 where: short stacking energy: -34.331 Base-Backbone interact. energy: 0.222 local terms energy: -71.160507 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -4.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -107.915251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.915251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.915251 (E_RNA) where: Base-Base interactions energy: -38.050 where: short stacking energy: -29.757 Base-Backbone interact. energy: 0.972 local terms energy: -70.836862 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -5.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -398.582209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.582209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.582209 (E_RNA) where: Base-Base interactions energy: -273.192 where: short stacking energy: -121.792 Base-Backbone interact. energy: -0.249 local terms energy: -125.141213 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -388.071480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.071480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.071480 (E_RNA) where: Base-Base interactions energy: -267.381 where: short stacking energy: -120.297 Base-Backbone interact. energy: -0.023 local terms energy: -120.667988 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -377.961260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.961260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.961260 (E_RNA) where: Base-Base interactions energy: -246.617 where: short stacking energy: -111.574 Base-Backbone interact. energy: -0.387 local terms energy: -130.957464 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -20.131 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: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -335.394558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.394558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.394558 (E_RNA) where: Base-Base interactions energy: -234.819 where: short stacking energy: -94.098 Base-Backbone interact. energy: -0.538 local terms energy: -100.037741 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -13.647 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -27.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -311.470351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.470351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.470351 (E_RNA) where: Base-Base interactions energy: -211.680 where: short stacking energy: -83.828 Base-Backbone interact. energy: -0.024 local terms energy: -99.766749 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -23.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -317.865478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.865478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.865478 (E_RNA) where: Base-Base interactions energy: -221.618 where: short stacking energy: -86.495 Base-Backbone interact. energy: -0.249 local terms energy: -95.997925 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -20.728 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: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -268.746478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.746478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.746478 (E_RNA) where: Base-Base interactions energy: -176.116 where: short stacking energy: -75.408 Base-Backbone interact. energy: -0.483 local terms energy: -92.147561 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -17.989 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: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -137.673186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.673186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.673186 (E_RNA) where: Base-Base interactions energy: -61.555 where: short stacking energy: -61.233 Base-Backbone interact. energy: -0.202 local terms energy: -75.915555 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -12.450 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: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -123.744643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.744643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.744643 (E_RNA) where: Base-Base interactions energy: -47.062 where: short stacking energy: -35.734 Base-Backbone interact. energy: -0.186 local terms energy: -76.496620 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -10.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -100.440345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.440345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.440345 (E_RNA) where: Base-Base interactions energy: -29.231 where: short stacking energy: -26.930 Base-Backbone interact. energy: 0.105 local terms energy: -71.314489 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: 3.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -396.784395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.784395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.784395 (E_RNA) where: Base-Base interactions energy: -263.563 where: short stacking energy: -121.382 Base-Backbone interact. energy: -0.012 local terms energy: -133.209657 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -388.402910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.402910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.402910 (E_RNA) where: Base-Base interactions energy: -263.291 where: short stacking energy: -125.255 Base-Backbone interact. energy: -0.035 local terms energy: -125.076832 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -369.754468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.754468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.754468 (E_RNA) where: Base-Base interactions energy: -258.004 where: short stacking energy: -111.857 Base-Backbone interact. energy: -0.602 local terms energy: -111.148550 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -34.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -355.858712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.858712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.858712 (E_RNA) where: Base-Base interactions energy: -246.911 where: short stacking energy: -97.916 Base-Backbone interact. energy: 0.319 local terms energy: -109.266919 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -32.052 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: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -326.080693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.080693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.080693 (E_RNA) where: Base-Base interactions energy: -224.812 where: short stacking energy: -92.070 Base-Backbone interact. energy: -0.863 local terms energy: -100.405519 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -344.935409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.935409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.935409 (E_RNA) where: Base-Base interactions energy: -252.138 where: short stacking energy: -99.159 Base-Backbone interact. energy: -0.988 local terms energy: -91.809340 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -23.838 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: 212 Temperature: 1.200000 Total energy: -253.182502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.182502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.182502 (E_RNA) where: Base-Base interactions energy: -164.106 where: short stacking energy: -75.854 Base-Backbone interact. energy: -1.121 local terms energy: -87.955921 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -17.077 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: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -125.516194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.516194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.516194 (E_RNA) where: Base-Base interactions energy: -51.108 where: short stacking energy: -46.016 Base-Backbone interact. energy: 1.389 local terms energy: -75.796981 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -9.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -127.355317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.355317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.355317 (E_RNA) where: Base-Base interactions energy: -47.599 where: short stacking energy: -47.599 Base-Backbone interact. energy: -0.026 local terms energy: -79.730667 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -7.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -113.762913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.762913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.762913 (E_RNA) where: Base-Base interactions energy: -49.054 where: short stacking energy: -33.990 Base-Backbone interact. energy: -0.995 local terms energy: -63.714180 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: 1.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -391.056802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.056802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.056802 (E_RNA) where: Base-Base interactions energy: -266.483 where: short stacking energy: -123.673 Base-Backbone interact. energy: -0.067 local terms energy: -124.507055 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -385.721786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.721786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.721786 (E_RNA) where: Base-Base interactions energy: -262.045 where: short stacking energy: -124.336 Base-Backbone interact. energy: -0.046 local terms energy: -123.630719 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -388.775321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.775321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.775321 (E_RNA) where: Base-Base interactions energy: -265.982 where: short stacking energy: -116.264 Base-Backbone interact. energy: -0.726 local terms energy: -122.066805 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -322.322951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.322951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.322951 (E_RNA) where: Base-Base interactions energy: -221.755 where: short stacking energy: -95.648 Base-Backbone interact. energy: -0.042 local terms energy: -100.526806 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -22.766 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: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -336.188756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.188756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.188756 (E_RNA) where: Base-Base interactions energy: -239.962 where: short stacking energy: -96.414 Base-Backbone interact. energy: -0.085 local terms energy: -96.141694 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -24.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -325.212690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.212690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.212690 (E_RNA) where: Base-Base interactions energy: -227.952 where: short stacking energy: -95.879 Base-Backbone interact. energy: -0.034 local terms energy: -97.226755 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -29.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -244.708982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.708982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.708982 (E_RNA) where: Base-Base interactions energy: -146.573 where: short stacking energy: -75.483 Base-Backbone interact. energy: -0.019 local terms energy: -98.116910 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -15.669 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: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -121.500526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.500526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.500526 (E_RNA) where: Base-Base interactions energy: -54.137 where: short stacking energy: -36.538 Base-Backbone interact. energy: -0.140 local terms energy: -67.223163 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -114.821502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.821502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.821502 (E_RNA) where: Base-Base interactions energy: -46.120 where: short stacking energy: -29.979 Base-Backbone interact. energy: 1.315 local terms energy: -70.016605 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -1.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -123.004078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.004078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.004078 (E_RNA) where: Base-Base interactions energy: -50.950 where: short stacking energy: -49.329 Base-Backbone interact. energy: -0.527 local terms energy: -71.526949 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -4.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -391.088659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.088659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.088659 (E_RNA) where: Base-Base interactions energy: -267.038 where: short stacking energy: -119.104 Base-Backbone interact. energy: -0.023 local terms energy: -124.027245 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -384.246698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.246698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.246698 (E_RNA) where: Base-Base interactions energy: -256.630 where: short stacking energy: -116.035 Base-Backbone interact. energy: -0.070 local terms energy: -127.546330 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -345.014884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.014884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.014884 (E_RNA) where: Base-Base interactions energy: -228.908 where: short stacking energy: -97.780 Base-Backbone interact. energy: -0.003 local terms energy: -116.104038 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -370.456391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.456391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.456391 (E_RNA) where: Base-Base interactions energy: -250.542 where: short stacking energy: -120.118 Base-Backbone interact. energy: -0.119 local terms energy: -119.794787 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -35.194 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: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -331.406711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.406711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.406711 (E_RNA) where: Base-Base interactions energy: -226.012 where: short stacking energy: -91.237 Base-Backbone interact. energy: -0.557 local terms energy: -104.837784 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -26.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -339.965925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.965925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.965925 (E_RNA) where: Base-Base interactions energy: -229.576 where: short stacking energy: -94.689 Base-Backbone interact. energy: -0.095 local terms energy: -110.295142 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -234.801738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.801738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.801738 (E_RNA) where: Base-Base interactions energy: -142.148 where: short stacking energy: -68.289 Base-Backbone interact. energy: -0.463 local terms energy: -92.190612 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -13.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -125.070009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.070009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.070009 (E_RNA) where: Base-Base interactions energy: -40.086 where: short stacking energy: -40.015 Base-Backbone interact. energy: -0.055 local terms energy: -84.928773 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -12.407 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: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -103.719444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.719444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.719444 (E_RNA) where: Base-Base interactions energy: -39.635 where: short stacking energy: -29.481 Base-Backbone interact. energy: -0.095 local terms energy: -63.989779 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -2.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -106.686839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.686839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.686839 (E_RNA) where: Base-Base interactions energy: -38.543 where: short stacking energy: -38.543 Base-Backbone interact. energy: 0.873 local terms energy: -69.016594 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -0.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -384.375942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.375942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.375942 (E_RNA) where: Base-Base interactions energy: -262.875 where: short stacking energy: -117.499 Base-Backbone interact. energy: -0.090 local terms energy: -121.410916 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -381.566838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.566838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.566838 (E_RNA) where: Base-Base interactions energy: -262.417 where: short stacking energy: -121.426 Base-Backbone interact. energy: -0.467 local terms energy: -118.682654 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -366.644411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.644411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.644411 (E_RNA) where: Base-Base interactions energy: -249.372 where: short stacking energy: -99.561 Base-Backbone interact. energy: -0.079 local terms energy: -117.193836 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -31.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -336.363994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.363994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.363994 (E_RNA) where: Base-Base interactions energy: -233.006 where: short stacking energy: -97.420 Base-Backbone interact. energy: 1.004 local terms energy: -104.361882 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -28.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -353.081851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.081851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.081851 (E_RNA) where: Base-Base interactions energy: -237.916 where: short stacking energy: -99.721 Base-Backbone interact. energy: -0.514 local terms energy: -114.652281 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -350.795993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.795993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.795993 (E_RNA) where: Base-Base interactions energy: -240.959 where: short stacking energy: -110.806 Base-Backbone interact. energy: -0.294 local terms energy: -109.543289 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -253.764445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.764445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.764445 (E_RNA) where: Base-Base interactions energy: -152.628 where: short stacking energy: -75.847 Base-Backbone interact. energy: -0.131 local terms energy: -101.005241 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -25.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -156.147475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.147475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.147475 (E_RNA) where: Base-Base interactions energy: -85.070 where: short stacking energy: -36.027 Base-Backbone interact. energy: -0.350 local terms energy: -70.727842 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -2.263 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: 215 Temperature: 1.300000 Total energy: -118.561185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.561185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.561185 (E_RNA) where: Base-Base interactions energy: -39.102 where: short stacking energy: -28.585 Base-Backbone interact. energy: -0.070 local terms energy: -79.389184 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -10.670 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: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -107.936167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.936167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.936167 (E_RNA) where: Base-Base interactions energy: -38.398 where: short stacking energy: -24.799 Base-Backbone interact. energy: -0.355 local terms energy: -69.183670 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: 4.738 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: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -388.367083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.367083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.367083 (E_RNA) where: Base-Base interactions energy: -265.833 where: short stacking energy: -118.007 Base-Backbone interact. energy: -0.214 local terms energy: -122.320414 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -385.298224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.298224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.298224 (E_RNA) where: Base-Base interactions energy: -266.799 where: short stacking energy: -116.613 Base-Backbone interact. energy: -0.493 local terms energy: -118.005696 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -34.882 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: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -340.975657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.975657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.975657 (E_RNA) where: Base-Base interactions energy: -234.384 where: short stacking energy: -98.495 Base-Backbone interact. energy: 2.888 local terms energy: -109.479968 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -27.011 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: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -330.986327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.986327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.986327 (E_RNA) where: Base-Base interactions energy: -226.976 where: short stacking energy: -90.557 Base-Backbone interact. energy: 0.399 local terms energy: -104.409024 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -27.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -350.096036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.096036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.096036 (E_RNA) where: Base-Base interactions energy: -247.384 where: short stacking energy: -108.693 Base-Backbone interact. energy: -0.020 local terms energy: -102.691642 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -321.022286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.022286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.022286 (E_RNA) where: Base-Base interactions energy: -225.186 where: short stacking energy: -91.951 Base-Backbone interact. energy: -1.023 local terms energy: -94.812311 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -24.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -229.494574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.494574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.494574 (E_RNA) where: Base-Base interactions energy: -137.381 where: short stacking energy: -66.174 Base-Backbone interact. energy: 0.453 local terms energy: -92.567351 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -10.726 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: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -170.847272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.847272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.847272 (E_RNA) where: Base-Base interactions energy: -98.356 where: short stacking energy: -39.838 Base-Backbone interact. energy: 0.016 local terms energy: -72.506795 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -10.843 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: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -133.701882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.701882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.701882 (E_RNA) where: Base-Base interactions energy: -58.361 where: short stacking energy: -28.054 Base-Backbone interact. energy: -0.795 local terms energy: -74.546245 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -3.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -111.061611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.061611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.061611 (E_RNA) where: Base-Base interactions energy: -42.036 where: short stacking energy: -32.119 Base-Backbone interact. energy: -1.121 local terms energy: -67.904014 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -11.329 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -4.269 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: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -391.668586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.668586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.668586 (E_RNA) where: Base-Base interactions energy: -266.735 where: short stacking energy: -122.091 Base-Backbone interact. energy: -1.644 local terms energy: -123.289739 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -379.468973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.468973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.468973 (E_RNA) where: Base-Base interactions energy: -260.038 where: short stacking energy: -118.058 Base-Backbone interact. energy: -0.052 local terms energy: -119.377999 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -351.337691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.337691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.337691 (E_RNA) where: Base-Base interactions energy: -249.494 where: short stacking energy: -96.865 Base-Backbone interact. energy: -0.815 local terms energy: -101.028593 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -329.953413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.953413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.953413 (E_RNA) where: Base-Base interactions energy: -218.503 where: short stacking energy: -92.613 Base-Backbone interact. energy: 2.674 local terms energy: -114.124495 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -332.652990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.652990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.652990 (E_RNA) where: Base-Base interactions energy: -232.672 where: short stacking energy: -99.108 Base-Backbone interact. energy: -1.541 local terms energy: -98.439499 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -314.752213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.752213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.752213 (E_RNA) where: Base-Base interactions energy: -213.490 where: short stacking energy: -86.378 Base-Backbone interact. energy: -0.118 local terms energy: -101.143679 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -24.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -242.582361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.582361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.582361 (E_RNA) where: Base-Base interactions energy: -154.065 where: short stacking energy: -70.482 Base-Backbone interact. energy: -0.182 local terms energy: -88.336042 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -10.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -138.043992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.043992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.043992 (E_RNA) where: Base-Base interactions energy: -51.071 where: short stacking energy: -51.071 Base-Backbone interact. energy: -0.434 local terms energy: -86.539467 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -162.242203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.242203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.242203 (E_RNA) where: Base-Base interactions energy: -91.974 where: short stacking energy: -41.309 Base-Backbone interact. energy: 0.154 local terms energy: -70.422191 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -7.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -109.001234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.001234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.001234 (E_RNA) where: Base-Base interactions energy: -38.701 where: short stacking energy: -38.701 Base-Backbone interact. energy: -1.928 local terms energy: -68.372619 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -5.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -388.260886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.260886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.260886 (E_RNA) where: Base-Base interactions energy: -268.020 where: short stacking energy: -122.456 Base-Backbone interact. energy: -0.009 local terms energy: -120.231860 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -17.151 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: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -381.141679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.141679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.141679 (E_RNA) where: Base-Base interactions energy: -256.827 where: short stacking energy: -119.694 Base-Backbone interact. energy: 0.368 local terms energy: -124.682686 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -34.141 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: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -350.365947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.365947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.365947 (E_RNA) where: Base-Base interactions energy: -233.598 where: short stacking energy: -103.173 Base-Backbone interact. energy: -0.303 local terms energy: -116.465563 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -320.477481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.477481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.477481 (E_RNA) where: Base-Base interactions energy: -217.117 where: short stacking energy: -88.264 Base-Backbone interact. energy: -1.687 local terms energy: -101.673732 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -339.627704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.627704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.627704 (E_RNA) where: Base-Base interactions energy: -226.936 where: short stacking energy: -97.660 Base-Backbone interact. energy: 0.112 local terms energy: -112.803749 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -324.793094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.793094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.793094 (E_RNA) where: Base-Base interactions energy: -209.736 where: short stacking energy: -95.493 Base-Backbone interact. energy: -1.219 local terms energy: -113.838099 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -230.671298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.671298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.671298 (E_RNA) where: Base-Base interactions energy: -143.491 where: short stacking energy: -63.010 Base-Backbone interact. energy: -0.379 local terms energy: -86.801276 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -14.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -121.796033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.796033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.796033 (E_RNA) where: Base-Base interactions energy: -40.433 where: short stacking energy: -33.638 Base-Backbone interact. energy: -0.115 local terms energy: -81.248333 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -7.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -119.743833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.743833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.743833 (E_RNA) where: Base-Base interactions energy: -52.315 where: short stacking energy: -40.293 Base-Backbone interact. energy: -0.346 local terms energy: -67.082881 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -0.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -107.254853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.254853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.254853 (E_RNA) where: Base-Base interactions energy: -39.124 where: short stacking energy: -37.956 Base-Backbone interact. energy: 0.064 local terms energy: -68.195158 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -11.054 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -4.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -392.148337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.148337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.148337 (E_RNA) where: Base-Base interactions energy: -261.411 where: short stacking energy: -116.138 Base-Backbone interact. energy: -0.634 local terms energy: -130.103256 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -19.637 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: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -400.134712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.134712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.134712 (E_RNA) where: Base-Base interactions energy: -272.709 where: short stacking energy: -121.795 Base-Backbone interact. energy: -1.123 local terms energy: -126.302661 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -350.642170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.642170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.642170 (E_RNA) where: Base-Base interactions energy: -241.973 where: short stacking energy: -101.423 Base-Backbone interact. energy: -0.109 local terms energy: -108.560424 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -313.232723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.232723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.232723 (E_RNA) where: Base-Base interactions energy: -201.540 where: short stacking energy: -96.990 Base-Backbone interact. energy: -0.701 local terms energy: -110.991567 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -27.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -336.016676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.016676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.016676 (E_RNA) where: Base-Base interactions energy: -221.541 where: short stacking energy: -93.098 Base-Backbone interact. energy: 0.971 local terms energy: -115.446266 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -29.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -302.019673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.019673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.019673 (E_RNA) where: Base-Base interactions energy: -206.558 where: short stacking energy: -83.846 Base-Backbone interact. energy: -0.056 local terms energy: -95.405376 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -22.877 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: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -266.627505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.627505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.627505 (E_RNA) where: Base-Base interactions energy: -173.575 where: short stacking energy: -76.819 Base-Backbone interact. energy: -0.343 local terms energy: -92.709599 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -11.612 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -19.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -123.266919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.266919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.266919 (E_RNA) where: Base-Base interactions energy: -56.840 where: short stacking energy: -40.897 Base-Backbone interact. energy: 1.126 local terms energy: -67.552439 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: 2.780 tors. eta vs tors. theta energy: -5.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -123.613963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.613963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.613963 (E_RNA) where: Base-Base interactions energy: -43.061 where: short stacking energy: -28.677 Base-Backbone interact. energy: -0.530 local terms energy: -80.023305 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -2.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -104.180615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.180615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.180615 (E_RNA) where: Base-Base interactions energy: -37.119 where: short stacking energy: -29.663 Base-Backbone interact. energy: -0.297 local terms energy: -66.764454 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -1.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -391.528447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.528447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.528447 (E_RNA) where: Base-Base interactions energy: -271.435 where: short stacking energy: -125.792 Base-Backbone interact. energy: -0.043 local terms energy: -120.050793 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -385.837272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.837272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.837272 (E_RNA) where: Base-Base interactions energy: -260.759 where: short stacking energy: -120.177 Base-Backbone interact. energy: -0.635 local terms energy: -124.442628 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -38.611 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: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -361.954807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.954807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.954807 (E_RNA) where: Base-Base interactions energy: -248.912 where: short stacking energy: -101.638 Base-Backbone interact. energy: -0.159 local terms energy: -112.883391 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -29.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -327.397175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.397175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.397175 (E_RNA) where: Base-Base interactions energy: -215.727 where: short stacking energy: -99.736 Base-Backbone interact. energy: 1.969 local terms energy: -113.639773 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -328.766681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.766681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.766681 (E_RNA) where: Base-Base interactions energy: -225.053 where: short stacking energy: -90.395 Base-Backbone interact. energy: 2.124 local terms energy: -105.837017 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -322.092142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.092142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.092142 (E_RNA) where: Base-Base interactions energy: -223.584 where: short stacking energy: -87.318 Base-Backbone interact. energy: -0.785 local terms energy: -97.723071 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -8.513 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: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -291.466694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.466694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.466694 (E_RNA) where: Base-Base interactions energy: -200.545 where: short stacking energy: -84.990 Base-Backbone interact. energy: -0.903 local terms energy: -90.018970 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -21.235 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: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -113.382212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.382212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.382212 (E_RNA) where: Base-Base interactions energy: -31.591 where: short stacking energy: -31.591 Base-Backbone interact. energy: -0.121 local terms energy: -81.670282 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -9.279 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: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -110.426798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.426798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.426798 (E_RNA) where: Base-Base interactions energy: -42.692 where: short stacking energy: -28.078 Base-Backbone interact. energy: -0.122 local terms energy: -67.613294 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -8.444 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: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -116.140281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.140281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.140281 (E_RNA) where: Base-Base interactions energy: -50.165 where: short stacking energy: -34.873 Base-Backbone interact. energy: -0.424 local terms energy: -65.551676 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -2.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -397.349765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.349765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.349765 (E_RNA) where: Base-Base interactions energy: -271.209 where: short stacking energy: -121.567 Base-Backbone interact. energy: -0.005 local terms energy: -126.135913 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -39.893 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: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -388.547176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.547176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.547176 (E_RNA) where: Base-Base interactions energy: -263.584 where: short stacking energy: -117.764 Base-Backbone interact. energy: -0.305 local terms energy: -124.657689 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -355.730851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.730851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.730851 (E_RNA) where: Base-Base interactions energy: -240.255 where: short stacking energy: -95.849 Base-Backbone interact. energy: -0.247 local terms energy: -115.229423 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -341.595361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.595361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.595361 (E_RNA) where: Base-Base interactions energy: -234.080 where: short stacking energy: -96.468 Base-Backbone interact. energy: -0.004 local terms energy: -107.511938 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -31.745 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: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -313.772597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.772597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.772597 (E_RNA) where: Base-Base interactions energy: -210.088 where: short stacking energy: -98.327 Base-Backbone interact. energy: -0.398 local terms energy: -103.286757 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -31.569 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: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -324.154662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.154662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.154662 (E_RNA) where: Base-Base interactions energy: -211.174 where: short stacking energy: -96.920 Base-Backbone interact. energy: -0.096 local terms energy: -112.884394 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -30.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -292.436777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.436777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.436777 (E_RNA) where: Base-Base interactions energy: -194.309 where: short stacking energy: -87.038 Base-Backbone interact. energy: -0.515 local terms energy: -97.612923 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -25.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -158.083741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.083741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.083741 (E_RNA) where: Base-Base interactions energy: -82.217 where: short stacking energy: -58.167 Base-Backbone interact. energy: 0.270 local terms energy: -76.137379 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -6.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -106.778380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.778380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.778380 (E_RNA) where: Base-Base interactions energy: -43.405 where: short stacking energy: -31.197 Base-Backbone interact. energy: 1.721 local terms energy: -65.094450 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -9.185 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: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -121.019839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.019839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.019839 (E_RNA) where: Base-Base interactions energy: -46.588 where: short stacking energy: -37.781 Base-Backbone interact. energy: 0.710 local terms energy: -75.142048 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -4.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -388.694322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.694322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.694322 (E_RNA) where: Base-Base interactions energy: -267.174 where: short stacking energy: -123.844 Base-Backbone interact. energy: -0.002 local terms energy: -121.518129 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -17.750 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: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -385.957351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.957351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.957351 (E_RNA) where: Base-Base interactions energy: -259.691 where: short stacking energy: -116.843 Base-Backbone interact. energy: -0.511 local terms energy: -125.755062 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -18.108 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: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -352.205860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.205860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.205860 (E_RNA) where: Base-Base interactions energy: -251.578 where: short stacking energy: -99.187 Base-Backbone interact. energy: -1.863 local terms energy: -98.764906 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -24.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -350.083633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.083633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.083633 (E_RNA) where: Base-Base interactions energy: -234.089 where: short stacking energy: -93.732 Base-Backbone interact. energy: -0.615 local terms energy: -115.379063 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -29.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -326.967141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.967141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.967141 (E_RNA) where: Base-Base interactions energy: -216.655 where: short stacking energy: -83.507 Base-Backbone interact. energy: -0.310 local terms energy: -110.002024 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -327.918809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.918809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.918809 (E_RNA) where: Base-Base interactions energy: -226.985 where: short stacking energy: -95.074 Base-Backbone interact. energy: -0.358 local terms energy: -100.576108 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -28.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -293.646651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.646651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.646651 (E_RNA) where: Base-Base interactions energy: -199.442 where: short stacking energy: -81.076 Base-Backbone interact. energy: -0.016 local terms energy: -94.188717 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -16.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -128.787969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.787969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.787969 (E_RNA) where: Base-Base interactions energy: -70.341 where: short stacking energy: -30.573 Base-Backbone interact. energy: -1.004 local terms energy: -57.443255 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -5.219 tors. eta vs tors. theta energy: 1.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -108.340217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.340217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.340217 (E_RNA) where: Base-Base interactions energy: -44.424 where: short stacking energy: -43.427 Base-Backbone interact. energy: -0.267 local terms energy: -63.649792 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -10.877 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -2.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -107.822059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.822059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.822059 (E_RNA) where: Base-Base interactions energy: -33.904 where: short stacking energy: -27.197 Base-Backbone interact. energy: -0.414 local terms energy: -73.503418 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -0.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -399.911688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.911688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.911688 (E_RNA) where: Base-Base interactions energy: -265.291 where: short stacking energy: -113.475 Base-Backbone interact. energy: -1.544 local terms energy: -133.077193 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -389.483324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.483324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.483324 (E_RNA) where: Base-Base interactions energy: -265.741 where: short stacking energy: -113.662 Base-Backbone interact. energy: -0.137 local terms energy: -123.605632 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -31.438 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: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -358.568213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.568213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.568213 (E_RNA) where: Base-Base interactions energy: -245.055 where: short stacking energy: -103.100 Base-Backbone interact. energy: -0.721 local terms energy: -112.791999 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -29.959 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: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -348.146496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.146496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.146496 (E_RNA) where: Base-Base interactions energy: -232.727 where: short stacking energy: -100.064 Base-Backbone interact. energy: -0.432 local terms energy: -114.987686 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -26.826 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: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -331.984024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.984024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.984024 (E_RNA) where: Base-Base interactions energy: -215.678 where: short stacking energy: -102.949 Base-Backbone interact. energy: -0.702 local terms energy: -115.604043 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -18.851 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: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -317.134673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.134673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.134673 (E_RNA) where: Base-Base interactions energy: -203.285 where: short stacking energy: -90.155 Base-Backbone interact. energy: -0.103 local terms energy: -113.746084 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -25.198 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: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -307.299868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.299868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.299868 (E_RNA) where: Base-Base interactions energy: -205.737 where: short stacking energy: -94.363 Base-Backbone interact. energy: 0.649 local terms energy: -102.211771 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -116.408276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.408276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.408276 (E_RNA) where: Base-Base interactions energy: -33.267 where: short stacking energy: -26.671 Base-Backbone interact. energy: -0.058 local terms energy: -83.083519 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -3.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -114.502357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.502357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.502357 (E_RNA) where: Base-Base interactions energy: -41.965 where: short stacking energy: -36.563 Base-Backbone interact. energy: -1.070 local terms energy: -71.467599 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -10.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -115.807093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.807093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.807093 (E_RNA) where: Base-Base interactions energy: -48.249 where: short stacking energy: -37.133 Base-Backbone interact. energy: -0.179 local terms energy: -67.379001 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -3.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -395.260560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.260560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.260560 (E_RNA) where: Base-Base interactions energy: -270.683 where: short stacking energy: -128.044 Base-Backbone interact. energy: -0.001 local terms energy: -124.576730 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -389.547359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.547359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.547359 (E_RNA) where: Base-Base interactions energy: -264.516 where: short stacking energy: -122.680 Base-Backbone interact. energy: -1.381 local terms energy: -123.650165 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -356.884890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.884890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.884890 (E_RNA) where: Base-Base interactions energy: -240.108 where: short stacking energy: -95.783 Base-Backbone interact. energy: -0.266 local terms energy: -116.510913 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -337.458326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.458326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.458326 (E_RNA) where: Base-Base interactions energy: -228.698 where: short stacking energy: -91.210 Base-Backbone interact. energy: -0.006 local terms energy: -108.753971 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -18.254 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: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -323.581737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.581737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.581737 (E_RNA) where: Base-Base interactions energy: -217.299 where: short stacking energy: -92.057 Base-Backbone interact. energy: -0.083 local terms energy: -106.199781 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -26.097 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: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -313.951714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.951714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.951714 (E_RNA) where: Base-Base interactions energy: -211.824 where: short stacking energy: -87.196 Base-Backbone interact. energy: -0.300 local terms energy: -101.828146 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -302.603970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.603970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.603970 (E_RNA) where: Base-Base interactions energy: -202.031 where: short stacking energy: -90.822 Base-Backbone interact. energy: -0.110 local terms energy: -100.463390 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -23.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -121.542615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.542615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.542615 (E_RNA) where: Base-Base interactions energy: -52.340 where: short stacking energy: -45.995 Base-Backbone interact. energy: -0.269 local terms energy: -68.932977 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -3.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -120.630656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.630656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.630656 (E_RNA) where: Base-Base interactions energy: -53.570 where: short stacking energy: -31.734 Base-Backbone interact. energy: -0.585 local terms energy: -66.475691 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: 1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -112.677846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.677846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.677846 (E_RNA) where: Base-Base interactions energy: -42.358 where: short stacking energy: -38.082 Base-Backbone interact. energy: 0.541 local terms energy: -70.860112 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -6.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -394.663387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.663387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.663387 (E_RNA) where: Base-Base interactions energy: -278.208 where: short stacking energy: -124.724 Base-Backbone interact. energy: -0.867 local terms energy: -115.588589 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -388.958062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.958062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.958062 (E_RNA) where: Base-Base interactions energy: -259.091 where: short stacking energy: -115.965 Base-Backbone interact. energy: -0.566 local terms energy: -129.301690 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -356.880824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.880824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.880824 (E_RNA) where: Base-Base interactions energy: -250.007 where: short stacking energy: -92.004 Base-Backbone interact. energy: -0.335 local terms energy: -106.539154 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -345.626272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.626272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.626272 (E_RNA) where: Base-Base interactions energy: -231.429 where: short stacking energy: -98.834 Base-Backbone interact. energy: -2.561 local terms energy: -111.636256 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -14.198 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: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -331.614797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.614797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.614797 (E_RNA) where: Base-Base interactions energy: -220.354 where: short stacking energy: -97.798 Base-Backbone interact. energy: -0.086 local terms energy: -111.175190 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -318.255537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.255537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.255537 (E_RNA) where: Base-Base interactions energy: -222.413 where: short stacking energy: -95.636 Base-Backbone interact. energy: 0.365 local terms energy: -96.206956 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -23.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -302.038067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.038067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.038067 (E_RNA) where: Base-Base interactions energy: -204.730 where: short stacking energy: -86.906 Base-Backbone interact. energy: -0.157 local terms energy: -97.151683 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -25.126 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: 225 Temperature: 1.250000 Total energy: -114.750929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.750929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.750929 (E_RNA) where: Base-Base interactions energy: -50.412 where: short stacking energy: -38.902 Base-Backbone interact. energy: -0.628 local terms energy: -63.710913 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -6.650 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: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -128.158821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.158821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.158821 (E_RNA) where: Base-Base interactions energy: -51.837 where: short stacking energy: -41.474 Base-Backbone interact. energy: -0.207 local terms energy: -76.114476 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -6.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -101.145006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.145006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.145006 (E_RNA) where: Base-Base interactions energy: -32.649 where: short stacking energy: -24.465 Base-Backbone interact. energy: -0.733 local terms energy: -67.763084 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: 3.880 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: 226 Temperature: 0.900000 Total energy: -393.393020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.393020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.393020 (E_RNA) where: Base-Base interactions energy: -261.421 where: short stacking energy: -121.050 Base-Backbone interact. energy: -0.612 local terms energy: -131.360280 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -38.390 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: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -383.262096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.262096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.262096 (E_RNA) where: Base-Base interactions energy: -260.832 where: short stacking energy: -116.520 Base-Backbone interact. energy: 1.370 local terms energy: -123.800427 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -341.594108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.594108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.594108 (E_RNA) where: Base-Base interactions energy: -230.700 where: short stacking energy: -97.839 Base-Backbone interact. energy: 0.145 local terms energy: -111.039599 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -343.354909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.354909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.354909 (E_RNA) where: Base-Base interactions energy: -233.187 where: short stacking energy: -91.252 Base-Backbone interact. energy: -1.030 local terms energy: -109.138628 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -24.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -334.253861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.253861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.253861 (E_RNA) where: Base-Base interactions energy: -223.312 where: short stacking energy: -85.922 Base-Backbone interact. energy: -1.271 local terms energy: -109.670921 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -331.873652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.873652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.873652 (E_RNA) where: Base-Base interactions energy: -226.634 where: short stacking energy: -99.939 Base-Backbone interact. energy: -0.028 local terms energy: -105.212007 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -312.765996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.765996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.765996 (E_RNA) where: Base-Base interactions energy: -221.509 where: short stacking energy: -90.218 Base-Backbone interact. energy: -0.081 local terms energy: -91.175768 where: bonds (distance) C4'-P energy: -13.669 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -24.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -119.009479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.009479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.009479 (E_RNA) where: Base-Base interactions energy: -41.656 where: short stacking energy: -41.656 Base-Backbone interact. energy: -0.213 local terms energy: -77.140630 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -7.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -112.264863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.264863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.264863 (E_RNA) where: Base-Base interactions energy: -51.050 where: short stacking energy: -34.924 Base-Backbone interact. energy: -0.026 local terms energy: -61.189383 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -5.547 tors. eta vs tors. theta energy: -2.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -104.317111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.317111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.317111 (E_RNA) where: Base-Base interactions energy: -41.368 where: short stacking energy: -40.723 Base-Backbone interact. energy: -0.140 local terms energy: -62.808787 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -12.177 flat angles P-C4'-P energy: -4.410 tors. eta vs tors. theta energy: -0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -389.715423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.715423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.715423 (E_RNA) where: Base-Base interactions energy: -263.555 where: short stacking energy: -121.113 Base-Backbone interact. energy: -0.004 local terms energy: -126.156735 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -34.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -384.348530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.348530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.348530 (E_RNA) where: Base-Base interactions energy: -260.351 where: short stacking energy: -115.894 Base-Backbone interact. energy: -0.663 local terms energy: -123.335116 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -342.044874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.044874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.044874 (E_RNA) where: Base-Base interactions energy: -231.975 where: short stacking energy: -98.311 Base-Backbone interact. energy: -0.085 local terms energy: -109.984992 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -345.953206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.953206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.953206 (E_RNA) where: Base-Base interactions energy: -235.010 where: short stacking energy: -97.254 Base-Backbone interact. energy: -0.781 local terms energy: -110.162046 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -26.196 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: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -327.618981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.618981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.618981 (E_RNA) where: Base-Base interactions energy: -222.661 where: short stacking energy: -83.936 Base-Backbone interact. energy: -0.441 local terms energy: -104.517424 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -24.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -333.836612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.836612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.836612 (E_RNA) where: Base-Base interactions energy: -228.034 where: short stacking energy: -96.234 Base-Backbone interact. energy: 1.383 local terms energy: -107.185517 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -15.161 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: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -293.395619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.395619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.395619 (E_RNA) where: Base-Base interactions energy: -195.039 where: short stacking energy: -90.023 Base-Backbone interact. energy: -0.077 local terms energy: -98.279884 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -115.580407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.580407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.580407 (E_RNA) where: Base-Base interactions energy: -46.022 where: short stacking energy: -38.993 Base-Backbone interact. energy: -1.354 local terms energy: -68.204726 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -1.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -109.421803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.421803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.421803 (E_RNA) where: Base-Base interactions energy: -36.058 where: short stacking energy: -33.292 Base-Backbone interact. energy: 2.340 local terms energy: -75.703246 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -10.837 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: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -111.660844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.660844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.660844 (E_RNA) where: Base-Base interactions energy: -46.973 where: short stacking energy: -37.530 Base-Backbone interact. energy: -0.205 local terms energy: -64.483146 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -9.429 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -0.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -396.324583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.324583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.324583 (E_RNA) where: Base-Base interactions energy: -270.197 where: short stacking energy: -122.872 Base-Backbone interact. energy: -0.254 local terms energy: -125.873201 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -36.713 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: 2, replica: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -384.266398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.266398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.266398 (E_RNA) where: Base-Base interactions energy: -261.289 where: short stacking energy: -117.596 Base-Backbone interact. energy: -0.022 local terms energy: -122.955705 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -36.424 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: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -343.989148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.989148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.989148 (E_RNA) where: Base-Base interactions energy: -230.562 where: short stacking energy: -96.980 Base-Backbone interact. energy: -0.014 local terms energy: -113.413651 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -28.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -349.257068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.257068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.257068 (E_RNA) where: Base-Base interactions energy: -234.617 where: short stacking energy: -97.885 Base-Backbone interact. energy: -0.053 local terms energy: -114.586728 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -33.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -310.325147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.325147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.325147 (E_RNA) where: Base-Base interactions energy: -202.057 where: short stacking energy: -95.605 Base-Backbone interact. energy: -0.715 local terms energy: -107.552994 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -329.375945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.375945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.375945 (E_RNA) where: Base-Base interactions energy: -227.897 where: short stacking energy: -94.367 Base-Backbone interact. energy: -0.008 local terms energy: -101.470463 where: bonds (distance) C4'-P energy: -10.488 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -17.711 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: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -294.164734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.164734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.164734 (E_RNA) where: Base-Base interactions energy: -191.105 where: short stacking energy: -78.854 Base-Backbone interact. energy: 0.937 local terms energy: -103.996382 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -115.453788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.453788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.453788 (E_RNA) where: Base-Base interactions energy: -38.154 where: short stacking energy: -34.334 Base-Backbone interact. energy: -0.098 local terms energy: -77.201163 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -5.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -111.787743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.787743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.787743 (E_RNA) where: Base-Base interactions energy: -45.943 where: short stacking energy: -38.001 Base-Backbone interact. energy: -0.298 local terms energy: -65.546279 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -0.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -112.670716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.670716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.670716 (E_RNA) where: Base-Base interactions energy: -44.639 where: short stacking energy: -27.688 Base-Backbone interact. energy: -0.392 local terms energy: -67.639121 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: 0.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -395.167750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.167750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.167750 (E_RNA) where: Base-Base interactions energy: -267.740 where: short stacking energy: -117.471 Base-Backbone interact. energy: -0.787 local terms energy: -126.640298 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -350.894277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.894277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.894277 (E_RNA) where: Base-Base interactions energy: -238.120 where: short stacking energy: -90.515 Base-Backbone interact. energy: 0.762 local terms energy: -113.536876 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -24.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -375.677934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.677934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.677934 (E_RNA) where: Base-Base interactions energy: -258.715 where: short stacking energy: -115.110 Base-Backbone interact. energy: -0.099 local terms energy: -116.863432 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -340.666180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.666180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.666180 (E_RNA) where: Base-Base interactions energy: -231.520 where: short stacking energy: -92.727 Base-Backbone interact. energy: -0.468 local terms energy: -108.677740 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -17.013 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: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -318.442685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.442685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.442685 (E_RNA) where: Base-Base interactions energy: -209.581 where: short stacking energy: -99.773 Base-Backbone interact. energy: -0.265 local terms energy: -108.596928 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -329.047932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.047932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.047932 (E_RNA) where: Base-Base interactions energy: -234.764 where: short stacking energy: -97.006 Base-Backbone interact. energy: 2.142 local terms energy: -96.425378 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -8.226 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -284.380140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.380140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.380140 (E_RNA) where: Base-Base interactions energy: -192.451 where: short stacking energy: -68.231 Base-Backbone interact. energy: -0.491 local terms energy: -91.437612 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -23.310 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: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -109.292860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.292860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.292860 (E_RNA) where: Base-Base interactions energy: -41.785 where: short stacking energy: -39.070 Base-Backbone interact. energy: -0.154 local terms energy: -67.353827 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -4.977 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: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -113.579180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.579180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.579180 (E_RNA) where: Base-Base interactions energy: -30.354 where: short stacking energy: -30.354 Base-Backbone interact. energy: -0.208 local terms energy: -83.017746 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -5.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -110.198109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.198109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.198109 (E_RNA) where: Base-Base interactions energy: -44.501 where: short stacking energy: -22.934 Base-Backbone interact. energy: -0.860 local terms energy: -64.836570 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: 4.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -387.263701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.263701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.263701 (E_RNA) where: Base-Base interactions energy: -259.036 where: short stacking energy: -118.851 Base-Backbone interact. energy: -0.271 local terms energy: -127.957272 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -356.233679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.233679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.233679 (E_RNA) where: Base-Base interactions energy: -249.062 where: short stacking energy: -95.603 Base-Backbone interact. energy: -0.206 local terms energy: -106.965057 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -25.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -342.537418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.537418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.537418 (E_RNA) where: Base-Base interactions energy: -233.422 where: short stacking energy: -89.321 Base-Backbone interact. energy: -0.041 local terms energy: -109.074178 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -27.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -367.737658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.737658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.737658 (E_RNA) where: Base-Base interactions energy: -250.776 where: short stacking energy: -116.890 Base-Backbone interact. energy: -0.042 local terms energy: -116.919848 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -317.297772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.297772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.297772 (E_RNA) where: Base-Base interactions energy: -218.412 where: short stacking energy: -88.545 Base-Backbone interact. energy: 0.176 local terms energy: -99.061852 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -26.299 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: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -320.152135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.152135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.152135 (E_RNA) where: Base-Base interactions energy: -213.910 where: short stacking energy: -93.930 Base-Backbone interact. energy: -0.464 local terms energy: -105.778753 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -320.404885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.404885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.404885 (E_RNA) where: Base-Base interactions energy: -216.043 where: short stacking energy: -82.893 Base-Backbone interact. energy: -0.551 local terms energy: -103.810903 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -24.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -113.027162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.027162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.027162 (E_RNA) where: Base-Base interactions energy: -46.226 where: short stacking energy: -42.735 Base-Backbone interact. energy: -0.171 local terms energy: -66.630634 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: 0.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -111.061708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.061708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.061708 (E_RNA) where: Base-Base interactions energy: -38.329 where: short stacking energy: -38.329 Base-Backbone interact. energy: -0.630 local terms energy: -72.103579 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: 1.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -106.766662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.766662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.766662 (E_RNA) where: Base-Base interactions energy: -45.437 where: short stacking energy: -34.458 Base-Backbone interact. energy: -0.118 local terms energy: -61.212285 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -10.874 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -3.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -395.093436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.093436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.093436 (E_RNA) where: Base-Base interactions energy: -268.146 where: short stacking energy: -123.889 Base-Backbone interact. energy: -0.476 local terms energy: -126.471027 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -364.457950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.457950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.457950 (E_RNA) where: Base-Base interactions energy: -248.263 where: short stacking energy: -102.922 Base-Backbone interact. energy: -0.244 local terms energy: -115.950694 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -346.123156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.123156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.123156 (E_RNA) where: Base-Base interactions energy: -237.591 where: short stacking energy: -87.453 Base-Backbone interact. energy: -0.241 local terms energy: -108.291152 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -24.768 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: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -320.615755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.615755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.615755 (E_RNA) where: Base-Base interactions energy: -213.327 where: short stacking energy: -92.904 Base-Backbone interact. energy: -0.028 local terms energy: -107.261234 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -360.743579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.743579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.743579 (E_RNA) where: Base-Base interactions energy: -245.862 where: short stacking energy: -112.622 Base-Backbone interact. energy: -0.335 local terms energy: -114.546022 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -17.208 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: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -334.330616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.330616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.330616 (E_RNA) where: Base-Base interactions energy: -221.061 where: short stacking energy: -90.452 Base-Backbone interact. energy: -0.082 local terms energy: -113.187771 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -29.635 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: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -312.172395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.172395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.172395 (E_RNA) where: Base-Base interactions energy: -203.033 where: short stacking energy: -81.503 Base-Backbone interact. energy: -0.233 local terms energy: -108.906448 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -26.989 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: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -121.213241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.213241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.213241 (E_RNA) where: Base-Base interactions energy: -43.630 where: short stacking energy: -41.144 Base-Backbone interact. energy: -0.408 local terms energy: -77.175243 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -15.078 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: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -110.176143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.176143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.176143 (E_RNA) where: Base-Base interactions energy: -33.154 where: short stacking energy: -32.543 Base-Backbone interact. energy: 0.596 local terms energy: -77.618161 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -8.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -103.179797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.179797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.179797 (E_RNA) where: Base-Base interactions energy: -34.469 where: short stacking energy: -31.433 Base-Backbone interact. energy: -0.797 local terms energy: -67.914168 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: 2.888 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: 232 Temperature: 0.900000 Total energy: -397.003496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.003496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.003496 (E_RNA) where: Base-Base interactions energy: -267.765 where: short stacking energy: -124.989 Base-Backbone interact. energy: -0.004 local terms energy: -129.233932 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -22.776 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: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -353.462420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.462420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.462420 (E_RNA) where: Base-Base interactions energy: -248.339 where: short stacking energy: -95.526 Base-Backbone interact. energy: -0.287 local terms energy: -104.835634 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -21.769 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: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -354.066027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.066027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.066027 (E_RNA) where: Base-Base interactions energy: -245.633 where: short stacking energy: -91.669 Base-Backbone interact. energy: -0.205 local terms energy: -108.228266 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -24.510 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: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -350.080553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.080553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.080553 (E_RNA) where: Base-Base interactions energy: -245.735 where: short stacking energy: -110.666 Base-Backbone interact. energy: -0.184 local terms energy: -104.161113 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -13.265 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: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -350.194175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.194175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.194175 (E_RNA) where: Base-Base interactions energy: -245.835 where: short stacking energy: -107.065 Base-Backbone interact. energy: 2.571 local terms energy: -106.930520 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -356.036141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.036141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.036141 (E_RNA) where: Base-Base interactions energy: -236.206 where: short stacking energy: -109.971 Base-Backbone interact. energy: -0.012 local terms energy: -119.817247 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -31.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -334.292123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.292123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.292123 (E_RNA) where: Base-Base interactions energy: -219.563 where: short stacking energy: -96.598 Base-Backbone interact. energy: 0.539 local terms energy: -115.268589 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -123.162921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.162921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.162921 (E_RNA) where: Base-Base interactions energy: -41.110 where: short stacking energy: -33.381 Base-Backbone interact. energy: -0.129 local terms energy: -81.923860 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -4.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -113.307045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.307045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.307045 (E_RNA) where: Base-Base interactions energy: -35.290 where: short stacking energy: -32.789 Base-Backbone interact. energy: -0.209 local terms energy: -77.807680 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -3.013 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: 232 Temperature: 1.350000 Total energy: -105.987079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.987079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.987079 (E_RNA) where: Base-Base interactions energy: -32.188 where: short stacking energy: -31.852 Base-Backbone interact. energy: -0.516 local terms energy: -73.282715 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -17.270 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: 233 Temperature: 0.900000 Total energy: -391.484431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.484431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.484431 (E_RNA) where: Base-Base interactions energy: -260.994 where: short stacking energy: -119.103 Base-Backbone interact. energy: -0.547 local terms energy: -129.943263 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -358.981386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.981386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.981386 (E_RNA) where: Base-Base interactions energy: -238.184 where: short stacking energy: -96.635 Base-Backbone interact. energy: 0.040 local terms energy: -120.837038 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -353.577067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.577067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.577067 (E_RNA) where: Base-Base interactions energy: -234.693 where: short stacking energy: -97.255 Base-Backbone interact. energy: -0.861 local terms energy: -118.022399 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -17.360 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: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -340.975269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.975269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.975269 (E_RNA) where: Base-Base interactions energy: -229.168 where: short stacking energy: -87.630 Base-Backbone interact. energy: -0.218 local terms energy: -111.588919 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -320.463468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.463468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.463468 (E_RNA) where: Base-Base interactions energy: -225.643 where: short stacking energy: -100.320 Base-Backbone interact. energy: -0.062 local terms energy: -94.758652 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -25.965 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: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -352.250226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.250226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.250226 (E_RNA) where: Base-Base interactions energy: -246.275 where: short stacking energy: -109.347 Base-Backbone interact. energy: -0.066 local terms energy: -105.909293 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -360.972852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.972852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.972852 (E_RNA) where: Base-Base interactions energy: -245.934 where: short stacking energy: -115.276 Base-Backbone interact. energy: -0.229 local terms energy: -114.810372 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -126.425896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.425896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.425896 (E_RNA) where: Base-Base interactions energy: -52.610 where: short stacking energy: -42.072 Base-Backbone interact. energy: 1.082 local terms energy: -74.897920 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -110.189889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.189889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.189889 (E_RNA) where: Base-Base interactions energy: -45.231 where: short stacking energy: -42.554 Base-Backbone interact. energy: 2.328 local terms energy: -67.286882 where: bonds (distance) C4'-P energy: -10.795 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -6.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -99.669870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.669870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.669870 (E_RNA) where: Base-Base interactions energy: -36.712 where: short stacking energy: -23.932 Base-Backbone interact. energy: -1.520 local terms energy: -61.438146 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -9.324 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: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -391.815275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.815275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.815275 (E_RNA) where: Base-Base interactions energy: -264.138 where: short stacking energy: -117.684 Base-Backbone interact. energy: -0.013 local terms energy: -127.665137 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -361.853330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.853330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.853330 (E_RNA) where: Base-Base interactions energy: -245.722 where: short stacking energy: -98.401 Base-Backbone interact. energy: -1.153 local terms energy: -114.978546 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -336.851299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.851299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.851299 (E_RNA) where: Base-Base interactions energy: -226.177 where: short stacking energy: -86.392 Base-Backbone interact. energy: -0.112 local terms energy: -110.562182 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -344.002599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.002599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.002599 (E_RNA) where: Base-Base interactions energy: -241.226 where: short stacking energy: -94.856 Base-Backbone interact. energy: -0.129 local terms energy: -102.647945 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -20.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -363.266994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.266994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.266994 (E_RNA) where: Base-Base interactions energy: -246.018 where: short stacking energy: -111.123 Base-Backbone interact. energy: -0.044 local terms energy: -117.204948 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -313.910976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.910976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.910976 (E_RNA) where: Base-Base interactions energy: -222.359 where: short stacking energy: -94.182 Base-Backbone interact. energy: -1.908 local terms energy: -89.643744 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -22.454 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: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -337.641221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.641221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.641221 (E_RNA) where: Base-Base interactions energy: -228.528 where: short stacking energy: -99.035 Base-Backbone interact. energy: 0.018 local terms energy: -109.130886 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -28.725 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: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -126.484298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.484298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.484298 (E_RNA) where: Base-Base interactions energy: -53.188 where: short stacking energy: -31.558 Base-Backbone interact. energy: -0.193 local terms energy: -73.103898 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: 0.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -113.247481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.247481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.247481 (E_RNA) where: Base-Base interactions energy: -32.348 where: short stacking energy: -31.797 Base-Backbone interact. energy: 2.888 local terms energy: -83.787548 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -105.721724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.721724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.721724 (E_RNA) where: Base-Base interactions energy: -32.058 where: short stacking energy: -31.836 Base-Backbone interact. energy: -0.283 local terms energy: -73.380666 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -1.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -398.849568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.849568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.849568 (E_RNA) where: Base-Base interactions energy: -267.574 where: short stacking energy: -119.668 Base-Backbone interact. energy: -0.639 local terms energy: -130.636642 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -345.493585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.493585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.493585 (E_RNA) where: Base-Base interactions energy: -235.619 where: short stacking energy: -95.386 Base-Backbone interact. energy: -0.145 local terms energy: -109.729557 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -27.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -337.567799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.567799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.567799 (E_RNA) where: Base-Base interactions energy: -242.211 where: short stacking energy: -100.007 Base-Backbone interact. energy: -0.849 local terms energy: -94.507563 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -22.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -375.969387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.969387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.969387 (E_RNA) where: Base-Base interactions energy: -256.512 where: short stacking energy: -117.518 Base-Backbone interact. energy: -0.105 local terms energy: -119.352102 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -16.484 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: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -341.995433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.995433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.995433 (E_RNA) where: Base-Base interactions energy: -233.016 where: short stacking energy: -100.523 Base-Backbone interact. energy: -0.090 local terms energy: -108.889645 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -328.635833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.635833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.635833 (E_RNA) where: Base-Base interactions energy: -230.607 where: short stacking energy: -94.841 Base-Backbone interact. energy: -0.023 local terms energy: -98.005500 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -26.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -286.582666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.582666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.582666 (E_RNA) where: Base-Base interactions energy: -195.922 where: short stacking energy: -83.721 Base-Backbone interact. energy: -0.039 local terms energy: -90.621960 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -11.639 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -117.692960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.692960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.692960 (E_RNA) where: Base-Base interactions energy: -44.385 where: short stacking energy: -42.310 Base-Backbone interact. energy: -0.366 local terms energy: -72.941870 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -2.191 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: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -117.346810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.346810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.346810 (E_RNA) where: Base-Base interactions energy: -58.715 where: short stacking energy: -26.690 Base-Backbone interact. energy: -0.576 local terms energy: -58.055697 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: 3.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -119.567765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.567765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.567765 (E_RNA) where: Base-Base interactions energy: -42.832 where: short stacking energy: -39.040 Base-Backbone interact. energy: -0.104 local terms energy: -76.632287 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -11.006 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: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -389.998916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.998916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.998916 (E_RNA) where: Base-Base interactions energy: -263.639 where: short stacking energy: -118.898 Base-Backbone interact. energy: -0.633 local terms energy: -125.727122 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -36.764 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: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -355.912191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.912191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.912191 (E_RNA) where: Base-Base interactions energy: -235.525 where: short stacking energy: -99.868 Base-Backbone interact. energy: -0.045 local terms energy: -120.342325 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -342.699589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.699589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.699589 (E_RNA) where: Base-Base interactions energy: -238.066 where: short stacking energy: -90.350 Base-Backbone interact. energy: -0.119 local terms energy: -104.514229 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -24.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -372.709195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.709195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.709195 (E_RNA) where: Base-Base interactions energy: -246.416 where: short stacking energy: -109.840 Base-Backbone interact. energy: -0.003 local terms energy: -126.289650 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -330.973980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.973980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.973980 (E_RNA) where: Base-Base interactions energy: -224.315 where: short stacking energy: -84.634 Base-Backbone interact. energy: -0.191 local terms energy: -106.468072 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -299.842835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.842835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.842835 (E_RNA) where: Base-Base interactions energy: -195.644 where: short stacking energy: -75.689 Base-Backbone interact. energy: -0.009 local terms energy: -104.190527 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -22.157 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: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -305.325754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.325754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.325754 (E_RNA) where: Base-Base interactions energy: -197.077 where: short stacking energy: -90.517 Base-Backbone interact. energy: -0.219 local terms energy: -108.029627 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -166.589906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.589906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.589906 (E_RNA) where: Base-Base interactions energy: -94.976 where: short stacking energy: -46.083 Base-Backbone interact. energy: -0.275 local terms energy: -71.339506 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -112.809241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.809241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.809241 (E_RNA) where: Base-Base interactions energy: -45.925 where: short stacking energy: -40.142 Base-Backbone interact. energy: -0.491 local terms energy: -66.392593 where: bonds (distance) C4'-P energy: -6.373 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -10.529 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: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -121.249022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.249022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.249022 (E_RNA) where: Base-Base interactions energy: -51.717 where: short stacking energy: -37.370 Base-Backbone interact. energy: -0.306 local terms energy: -69.226232 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -1.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -392.798446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.798446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.798446 (E_RNA) where: Base-Base interactions energy: -268.474 where: short stacking energy: -115.734 Base-Backbone interact. energy: -0.009 local terms energy: -124.315421 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -372.984475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.984475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.984475 (E_RNA) where: Base-Base interactions energy: -259.433 where: short stacking energy: -110.038 Base-Backbone interact. energy: -0.068 local terms energy: -113.483847 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -364.077700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.077700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.077700 (E_RNA) where: Base-Base interactions energy: -247.545 where: short stacking energy: -102.428 Base-Backbone interact. energy: -0.677 local terms energy: -115.855914 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -27.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -362.544701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.544701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.544701 (E_RNA) where: Base-Base interactions energy: -254.824 where: short stacking energy: -110.144 Base-Backbone interact. energy: 0.577 local terms energy: -108.298310 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -30.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -345.622938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.622938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.622938 (E_RNA) where: Base-Base interactions energy: -233.784 where: short stacking energy: -90.780 Base-Backbone interact. energy: -0.047 local terms energy: -111.792495 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -17.721 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: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -318.944489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.944489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.944489 (E_RNA) where: Base-Base interactions energy: -218.064 where: short stacking energy: -85.901 Base-Backbone interact. energy: -0.303 local terms energy: -100.576749 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -19.663 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: 7, replica: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -342.681580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.681580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.681580 (E_RNA) where: Base-Base interactions energy: -231.408 where: short stacking energy: -107.100 Base-Backbone interact. energy: -0.007 local terms energy: -111.267034 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -30.155 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: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -179.979076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.979076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.979076 (E_RNA) where: Base-Base interactions energy: -86.517 where: short stacking energy: -49.531 Base-Backbone interact. energy: -0.157 local terms energy: -93.304432 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -16.435 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: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -137.264655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.264655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.264655 (E_RNA) where: Base-Base interactions energy: -61.112 where: short stacking energy: -53.419 Base-Backbone interact. energy: 0.383 local terms energy: -76.535620 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -13.974 flat angles P-C4'-P energy: -14.604 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: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -118.518635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.518635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.518635 (E_RNA) where: Base-Base interactions energy: -53.433 where: short stacking energy: -43.519 Base-Backbone interact. energy: -1.129 local terms energy: -63.956797 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -1.900 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: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -373.930327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.930327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.930327 (E_RNA) where: Base-Base interactions energy: -255.288 where: short stacking energy: -108.671 Base-Backbone interact. energy: -0.333 local terms energy: -118.309693 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -30.724 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: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -384.512132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.512132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.512132 (E_RNA) where: Base-Base interactions energy: -260.039 where: short stacking energy: -118.929 Base-Backbone interact. energy: -0.438 local terms energy: -124.035153 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -30.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -356.274470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.274470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.274470 (E_RNA) where: Base-Base interactions energy: -249.910 where: short stacking energy: -107.264 Base-Backbone interact. energy: -0.026 local terms energy: -106.337879 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -354.887181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.887181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.887181 (E_RNA) where: Base-Base interactions energy: -246.688 where: short stacking energy: -107.254 Base-Backbone interact. energy: -0.108 local terms energy: -108.090951 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -338.123525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.123525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.123525 (E_RNA) where: Base-Base interactions energy: -223.133 where: short stacking energy: -93.571 Base-Backbone interact. energy: -0.423 local terms energy: -114.567089 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -30.857 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: 238 Temperature: 1.150000 Total energy: -326.760213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.760213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.760213 (E_RNA) where: Base-Base interactions energy: -232.328 where: short stacking energy: -98.305 Base-Backbone interact. energy: -0.159 local terms energy: -94.273762 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -26.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -336.967102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.967102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.967102 (E_RNA) where: Base-Base interactions energy: -229.939 where: short stacking energy: -97.555 Base-Backbone interact. energy: 1.768 local terms energy: -108.795337 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -16.186 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: 238 Temperature: 1.250000 Total energy: -131.119936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.119936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.119936 (E_RNA) where: Base-Base interactions energy: -51.911 where: short stacking energy: -34.156 Base-Backbone interact. energy: -0.211 local terms energy: -78.997841 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -4.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -118.120973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.120973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.120973 (E_RNA) where: Base-Base interactions energy: -45.644 where: short stacking energy: -41.523 Base-Backbone interact. energy: -0.004 local terms energy: -72.473118 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: 1.426 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: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -101.099106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.099106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.099106 (E_RNA) where: Base-Base interactions energy: -29.279 where: short stacking energy: -28.887 Base-Backbone interact. energy: -0.302 local terms energy: -71.517864 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: 2.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -371.294778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.294778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.294778 (E_RNA) where: Base-Base interactions energy: -249.842 where: short stacking energy: -99.871 Base-Backbone interact. energy: -0.281 local terms energy: -121.170837 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -374.661230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.661230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.661230 (E_RNA) where: Base-Base interactions energy: -253.619 where: short stacking energy: -112.047 Base-Backbone interact. energy: -0.004 local terms energy: -121.039062 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -18.156 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: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -361.148985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.148985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.148985 (E_RNA) where: Base-Base interactions energy: -244.920 where: short stacking energy: -100.921 Base-Backbone interact. energy: -0.347 local terms energy: -115.881679 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -28.548 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: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -338.349182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.349182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.349182 (E_RNA) where: Base-Base interactions energy: -224.941 where: short stacking energy: -96.529 Base-Backbone interact. energy: -0.336 local terms energy: -113.071366 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -30.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -310.692602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.692602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.692602 (E_RNA) where: Base-Base interactions energy: -215.687 where: short stacking energy: -89.560 Base-Backbone interact. energy: -0.352 local terms energy: -94.653069 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -14.734 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: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -356.979558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.979558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.979558 (E_RNA) where: Base-Base interactions energy: -237.972 where: short stacking energy: -104.701 Base-Backbone interact. energy: -0.427 local terms energy: -118.580711 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -329.084269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.084269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.084269 (E_RNA) where: Base-Base interactions energy: -227.214 where: short stacking energy: -94.887 Base-Backbone interact. energy: 0.537 local terms energy: -102.406493 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -16.085 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: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -142.685230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.685230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.685230 (E_RNA) where: Base-Base interactions energy: -60.877 where: short stacking energy: -60.877 Base-Backbone interact. energy: -0.117 local terms energy: -81.691730 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -13.028 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: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -120.900947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.900947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.900947 (E_RNA) where: Base-Base interactions energy: -44.225 where: short stacking energy: -37.590 Base-Backbone interact. energy: -0.277 local terms energy: -76.398547 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -0.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -123.680527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.680527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.680527 (E_RNA) where: Base-Base interactions energy: -52.980 where: short stacking energy: -35.303 Base-Backbone interact. energy: -0.655 local terms energy: -70.045325 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -7.066 tors. eta vs tors. theta energy: -5.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -391.280093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.280093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.280093 (E_RNA) where: Base-Base interactions energy: -261.174 where: short stacking energy: -116.123 Base-Backbone interact. energy: -0.581 local terms energy: -129.525104 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -367.580064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.580064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.580064 (E_RNA) where: Base-Base interactions energy: -251.230 where: short stacking energy: -101.492 Base-Backbone interact. energy: -0.071 local terms energy: -116.279020 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -16.927 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: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -370.124914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.124914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.124914 (E_RNA) where: Base-Base interactions energy: -251.905 where: short stacking energy: -114.522 Base-Backbone interact. energy: -0.021 local terms energy: -118.199361 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -329.388853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.388853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.388853 (E_RNA) where: Base-Base interactions energy: -214.176 where: short stacking energy: -84.650 Base-Backbone interact. energy: -0.114 local terms energy: -115.098747 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -355.730482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.730482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.730482 (E_RNA) where: Base-Base interactions energy: -243.940 where: short stacking energy: -110.427 Base-Backbone interact. energy: 0.021 local terms energy: -111.811733 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -17.133 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: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -309.261782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.261782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.261782 (E_RNA) where: Base-Base interactions energy: -203.071 where: short stacking energy: -89.143 Base-Backbone interact. energy: -0.413 local terms energy: -105.777471 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -25.552 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: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -315.206855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.206855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.206855 (E_RNA) where: Base-Base interactions energy: -213.081 where: short stacking energy: -96.406 Base-Backbone interact. energy: -0.016 local terms energy: -102.109952 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -25.701 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: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -131.068895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.068895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.068895 (E_RNA) where: Base-Base interactions energy: -46.466 where: short stacking energy: -46.263 Base-Backbone interact. energy: 0.332 local terms energy: -84.934931 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -9.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -112.048688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.048688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.048688 (E_RNA) where: Base-Base interactions energy: -48.061 where: short stacking energy: -29.864 Base-Backbone interact. energy: -0.260 local terms energy: -63.728443 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: 1.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -106.168905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.168905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.168905 (E_RNA) where: Base-Base interactions energy: -28.093 where: short stacking energy: -22.570 Base-Backbone interact. energy: -0.096 local terms energy: -77.979617 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -4.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -393.244271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.244271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.244271 (E_RNA) where: Base-Base interactions energy: -259.374 where: short stacking energy: -119.956 Base-Backbone interact. energy: -0.096 local terms energy: -133.774936 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -382.154800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.154800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.154800 (E_RNA) where: Base-Base interactions energy: -256.168 where: short stacking energy: -119.804 Base-Backbone interact. energy: -0.012 local terms energy: -125.974299 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -19.318 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: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -340.545843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.545843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.545843 (E_RNA) where: Base-Base interactions energy: -233.667 where: short stacking energy: -95.238 Base-Backbone interact. energy: -0.088 local terms energy: -106.791259 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -368.218005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.218005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.218005 (E_RNA) where: Base-Base interactions energy: -248.934 where: short stacking energy: -112.868 Base-Backbone interact. energy: -0.319 local terms energy: -118.965504 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -15.178 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: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -321.623274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.623274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.623274 (E_RNA) where: Base-Base interactions energy: -224.777 where: short stacking energy: -75.124 Base-Backbone interact. energy: -0.225 local terms energy: -96.621003 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -313.478955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.478955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.478955 (E_RNA) where: Base-Base interactions energy: -216.610 where: short stacking energy: -87.404 Base-Backbone interact. energy: -0.614 local terms energy: -96.255644 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -25.600 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: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -329.146670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.146670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.146670 (E_RNA) where: Base-Base interactions energy: -222.382 where: short stacking energy: -87.403 Base-Backbone interact. energy: -0.024 local terms energy: -106.739811 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -22.801 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: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -137.219153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.219153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.219153 (E_RNA) where: Base-Base interactions energy: -74.193 where: short stacking energy: -46.680 Base-Backbone interact. energy: 0.093 local terms energy: -63.118453 where: bonds (distance) C4'-P energy: -10.760 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -10.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -118.210844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.210844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.210844 (E_RNA) where: Base-Base interactions energy: -40.161 where: short stacking energy: -39.873 Base-Backbone interact. energy: -0.388 local terms energy: -77.661714 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -4.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -107.622496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.622496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.622496 (E_RNA) where: Base-Base interactions energy: -41.379 where: short stacking energy: -42.079 Base-Backbone interact. energy: -0.317 local terms energy: -65.926124 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: 0.982 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: 242 Temperature: 0.900000 Total energy: -395.322428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.322428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.322428 (E_RNA) where: Base-Base interactions energy: -265.743 where: short stacking energy: -114.985 Base-Backbone interact. energy: -0.156 local terms energy: -129.423183 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -387.274808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.274808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.274808 (E_RNA) where: Base-Base interactions energy: -254.829 where: short stacking energy: -117.374 Base-Backbone interact. energy: -0.014 local terms energy: -132.431624 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -378.897880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.897880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.897880 (E_RNA) where: Base-Base interactions energy: -253.652 where: short stacking energy: -110.599 Base-Backbone interact. energy: -0.161 local terms energy: -125.084568 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -339.877637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.877637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.877637 (E_RNA) where: Base-Base interactions energy: -228.299 where: short stacking energy: -95.233 Base-Backbone interact. energy: -0.906 local terms energy: -110.672197 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -326.887066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.887066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.887066 (E_RNA) where: Base-Base interactions energy: -227.826 where: short stacking energy: -92.861 Base-Backbone interact. energy: 2.390 local terms energy: -101.450695 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -24.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -325.929156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.929156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.929156 (E_RNA) where: Base-Base interactions energy: -233.235 where: short stacking energy: -90.862 Base-Backbone interact. energy: -0.568 local terms energy: -92.126148 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -310.470839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.470839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.470839 (E_RNA) where: Base-Base interactions energy: -210.026 where: short stacking energy: -75.769 Base-Backbone interact. energy: -0.210 local terms energy: -100.235144 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -16.257 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: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -128.945882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.945882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.945882 (E_RNA) where: Base-Base interactions energy: -56.063 where: short stacking energy: -38.842 Base-Backbone interact. energy: -1.922 local terms energy: -70.961370 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -6.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -112.208994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.208994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.208994 (E_RNA) where: Base-Base interactions energy: -39.343 where: short stacking energy: -35.620 Base-Backbone interact. energy: 0.645 local terms energy: -73.511642 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -4.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -104.906339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.906339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.906339 (E_RNA) where: Base-Base interactions energy: -36.896 where: short stacking energy: -34.379 Base-Backbone interact. energy: -0.205 local terms energy: -67.805214 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -6.682 tors. eta vs tors. theta energy: 2.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -397.596227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.596227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.596227 (E_RNA) where: Base-Base interactions energy: -272.584 where: short stacking energy: -115.721 Base-Backbone interact. energy: -0.008 local terms energy: -125.003670 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -34.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -386.413508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.413508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.413508 (E_RNA) where: Base-Base interactions energy: -263.523 where: short stacking energy: -120.309 Base-Backbone interact. energy: -0.627 local terms energy: -122.262903 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -18.254 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: 3, replica: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -380.530741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.530741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.530741 (E_RNA) where: Base-Base interactions energy: -252.540 where: short stacking energy: -115.623 Base-Backbone interact. energy: -0.063 local terms energy: -127.928308 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -338.574747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.574747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.574747 (E_RNA) where: Base-Base interactions energy: -225.848 where: short stacking energy: -93.243 Base-Backbone interact. energy: -0.007 local terms energy: -112.720058 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -31.240 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: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -339.434929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.434929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.434929 (E_RNA) where: Base-Base interactions energy: -237.849 where: short stacking energy: -102.691 Base-Backbone interact. energy: -0.197 local terms energy: -101.389044 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -9.323 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: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -304.115721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.115721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.115721 (E_RNA) where: Base-Base interactions energy: -201.572 where: short stacking energy: -84.890 Base-Backbone interact. energy: -0.133 local terms energy: -102.410443 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -27.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -311.740958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.740958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.740958 (E_RNA) where: Base-Base interactions energy: -199.354 where: short stacking energy: -81.459 Base-Backbone interact. energy: -0.452 local terms energy: -111.934463 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -26.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -132.886750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.886750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.886750 (E_RNA) where: Base-Base interactions energy: -56.756 where: short stacking energy: -44.348 Base-Backbone interact. energy: -0.137 local terms energy: -75.993469 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -7.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -109.862939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.862939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.862939 (E_RNA) where: Base-Base interactions energy: -32.168 where: short stacking energy: -32.166 Base-Backbone interact. energy: -0.180 local terms energy: -77.515089 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -2.246 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: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -107.463757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.463757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.463757 (E_RNA) where: Base-Base interactions energy: -44.997 where: short stacking energy: -31.066 Base-Backbone interact. energy: 0.146 local terms energy: -62.612918 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -10.865 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: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -397.782871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.782871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.782871 (E_RNA) where: Base-Base interactions energy: -268.890 where: short stacking energy: -123.683 Base-Backbone interact. energy: -0.239 local terms energy: -128.653747 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -386.836232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.836232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.836232 (E_RNA) where: Base-Base interactions energy: -266.745 where: short stacking energy: -120.435 Base-Backbone interact. energy: -0.024 local terms energy: -120.066632 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -33.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -345.744809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.744809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.744809 (E_RNA) where: Base-Base interactions energy: -229.466 where: short stacking energy: -105.081 Base-Backbone interact. energy: -0.758 local terms energy: -115.520469 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -372.882507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.882507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.882507 (E_RNA) where: Base-Base interactions energy: -253.405 where: short stacking energy: -110.353 Base-Backbone interact. energy: -0.017 local terms energy: -119.460227 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -332.881212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.881212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.881212 (E_RNA) where: Base-Base interactions energy: -229.440 where: short stacking energy: -101.621 Base-Backbone interact. energy: -0.095 local terms energy: -103.346162 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -327.281866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.281866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.281866 (E_RNA) where: Base-Base interactions energy: -228.325 where: short stacking energy: -84.573 Base-Backbone interact. energy: -0.768 local terms energy: -98.189049 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -20.865 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: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -308.464575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.464575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.464575 (E_RNA) where: Base-Base interactions energy: -210.387 where: short stacking energy: -86.533 Base-Backbone interact. energy: -0.750 local terms energy: -97.328017 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -19.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -109.152344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.152344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.152344 (E_RNA) where: Base-Base interactions energy: -36.727 where: short stacking energy: -32.181 Base-Backbone interact. energy: -0.169 local terms energy: -72.256966 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: 1.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -119.653227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.653227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.653227 (E_RNA) where: Base-Base interactions energy: -51.295 where: short stacking energy: -40.859 Base-Backbone interact. energy: -0.779 local terms energy: -67.580106 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -4.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -109.625847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.625847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.625847 (E_RNA) where: Base-Base interactions energy: -31.740 where: short stacking energy: -30.774 Base-Backbone interact. energy: 2.700 local terms energy: -80.585776 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -5.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -395.409818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.409818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.409818 (E_RNA) where: Base-Base interactions energy: -269.807 where: short stacking energy: -124.230 Base-Backbone interact. energy: -0.102 local terms energy: -125.500442 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -18.834 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: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -388.392531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.392531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.392531 (E_RNA) where: Base-Base interactions energy: -264.678 where: short stacking energy: -117.835 Base-Backbone interact. energy: 0.099 local terms energy: -123.814038 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -32.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -355.004469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.004469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.004469 (E_RNA) where: Base-Base interactions energy: -237.823 where: short stacking energy: -95.013 Base-Backbone interact. energy: -0.774 local terms energy: -116.406948 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -27.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -324.810577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.810577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.810577 (E_RNA) where: Base-Base interactions energy: -215.746 where: short stacking energy: -98.020 Base-Backbone interact. energy: -0.107 local terms energy: -108.957906 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -29.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -373.827247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.827247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.827247 (E_RNA) where: Base-Base interactions energy: -247.218 where: short stacking energy: -113.852 Base-Backbone interact. energy: -0.000 local terms energy: -126.608310 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -314.970042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.970042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.970042 (E_RNA) where: Base-Base interactions energy: -212.517 where: short stacking energy: -82.305 Base-Backbone interact. energy: -0.186 local terms energy: -102.267533 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -22.172 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: 245 Temperature: 1.200000 Total energy: -311.902238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.902238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.902238 (E_RNA) where: Base-Base interactions energy: -214.054 where: short stacking energy: -90.624 Base-Backbone interact. energy: -0.398 local terms energy: -97.449979 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -12.224 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -27.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -116.567724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.567724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.567724 (E_RNA) where: Base-Base interactions energy: -31.691 where: short stacking energy: -31.284 Base-Backbone interact. energy: -0.233 local terms energy: -84.644207 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -3.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -108.245607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.245607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.245607 (E_RNA) where: Base-Base interactions energy: -37.090 where: short stacking energy: -30.642 Base-Backbone interact. energy: -0.427 local terms energy: -70.728794 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -3.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -123.609548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.609548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.609548 (E_RNA) where: Base-Base interactions energy: -49.812 where: short stacking energy: -33.470 Base-Backbone interact. energy: -0.176 local terms energy: -73.622138 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -7.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -400.652356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.652356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.652356 (E_RNA) where: Base-Base interactions energy: -267.835 where: short stacking energy: -120.305 Base-Backbone interact. energy: -0.021 local terms energy: -132.796674 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -19.858 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: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -386.636930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.636930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.636930 (E_RNA) where: Base-Base interactions energy: -257.543 where: short stacking energy: -115.673 Base-Backbone interact. energy: -0.003 local terms energy: -129.090986 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -355.305815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.305815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.305815 (E_RNA) where: Base-Base interactions energy: -245.356 where: short stacking energy: -100.699 Base-Backbone interact. energy: -0.820 local terms energy: -109.129875 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -24.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -314.046522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.046522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.046522 (E_RNA) where: Base-Base interactions energy: -210.325 where: short stacking energy: -99.334 Base-Backbone interact. energy: -0.698 local terms energy: -103.023663 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -358.391806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.391806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.391806 (E_RNA) where: Base-Base interactions energy: -245.281 where: short stacking energy: -106.735 Base-Backbone interact. energy: -0.002 local terms energy: -113.109148 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -282.422810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.422810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.422810 (E_RNA) where: Base-Base interactions energy: -179.316 where: short stacking energy: -77.499 Base-Backbone interact. energy: -0.951 local terms energy: -102.155790 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -24.634 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: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -316.215321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.215321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.215321 (E_RNA) where: Base-Base interactions energy: -213.444 where: short stacking energy: -91.324 Base-Backbone interact. energy: -0.724 local terms energy: -102.046665 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -23.679 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: 246 Temperature: 1.250000 Total energy: -135.486295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.486295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.486295 (E_RNA) where: Base-Base interactions energy: -54.266 where: short stacking energy: -39.505 Base-Backbone interact. energy: -1.983 local terms energy: -79.237451 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -2.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -117.140487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.140487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.140487 (E_RNA) where: Base-Base interactions energy: -48.410 where: short stacking energy: -40.168 Base-Backbone interact. energy: -0.502 local terms energy: -68.228799 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: 1.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -99.370719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.370719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.370719 (E_RNA) where: Base-Base interactions energy: -39.112 where: short stacking energy: -29.768 Base-Backbone interact. energy: -0.156 local terms energy: -60.102943 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -10.684 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -0.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -396.020798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.020798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.020798 (E_RNA) where: Base-Base interactions energy: -266.168 where: short stacking energy: -115.881 Base-Backbone interact. energy: -0.224 local terms energy: -129.628311 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -34.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -375.278867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.278867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.278867 (E_RNA) where: Base-Base interactions energy: -258.254 where: short stacking energy: -115.850 Base-Backbone interact. energy: -0.715 local terms energy: -116.309900 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -358.097338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.097338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.097338 (E_RNA) where: Base-Base interactions energy: -251.621 where: short stacking energy: -94.536 Base-Backbone interact. energy: -0.096 local terms energy: -106.380449 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -363.358772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.358772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.358772 (E_RNA) where: Base-Base interactions energy: -243.633 where: short stacking energy: -99.421 Base-Backbone interact. energy: -0.337 local terms energy: -119.388372 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -31.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -321.946826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.946826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.946826 (E_RNA) where: Base-Base interactions energy: -215.936 where: short stacking energy: -87.530 Base-Backbone interact. energy: -0.838 local terms energy: -105.172852 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -26.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -306.379065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.379065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.379065 (E_RNA) where: Base-Base interactions energy: -205.146 where: short stacking energy: -88.379 Base-Backbone interact. energy: 0.597 local terms energy: -101.830677 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -23.100 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: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -312.333076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.333076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.333076 (E_RNA) where: Base-Base interactions energy: -214.866 where: short stacking energy: -89.922 Base-Backbone interact. energy: -0.536 local terms energy: -96.931325 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -23.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -119.051872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.051872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.051872 (E_RNA) where: Base-Base interactions energy: -38.017 where: short stacking energy: -38.017 Base-Backbone interact. energy: -0.272 local terms energy: -80.762273 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -13.387 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: 247 Temperature: 1.300000 Total energy: -115.631445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.631445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.631445 (E_RNA) where: Base-Base interactions energy: -46.807 where: short stacking energy: -42.243 Base-Backbone interact. energy: -0.341 local terms energy: -68.483785 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -113.128949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.128949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.128949 (E_RNA) where: Base-Base interactions energy: -35.661 where: short stacking energy: -29.112 Base-Backbone interact. energy: -0.884 local terms energy: -76.584454 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -4.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -385.535639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.535639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.535639 (E_RNA) where: Base-Base interactions energy: -266.123 where: short stacking energy: -117.304 Base-Backbone interact. energy: -0.093 local terms energy: -119.319577 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -16.740 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: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -380.869876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.869876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.869876 (E_RNA) where: Base-Base interactions energy: -249.719 where: short stacking energy: -113.657 Base-Backbone interact. energy: -0.020 local terms energy: -131.131021 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -19.874 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: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -349.261431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.261431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.261431 (E_RNA) where: Base-Base interactions energy: -231.984 where: short stacking energy: -102.715 Base-Backbone interact. energy: -0.142 local terms energy: -117.135643 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -19.787 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: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -366.351253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.351253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.351253 (E_RNA) where: Base-Base interactions energy: -249.217 where: short stacking energy: -105.037 Base-Backbone interact. energy: -0.005 local terms energy: -117.129170 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -16.665 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: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -323.260022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.260022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.260022 (E_RNA) where: Base-Base interactions energy: -214.879 where: short stacking energy: -87.936 Base-Backbone interact. energy: -0.367 local terms energy: -108.013954 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -306.992699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.992699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.992699 (E_RNA) where: Base-Base interactions energy: -210.854 where: short stacking energy: -87.626 Base-Backbone interact. energy: -0.123 local terms energy: -96.016575 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -25.248 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: 248 Temperature: 1.200000 Total energy: -303.426937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.426937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.426937 (E_RNA) where: Base-Base interactions energy: -207.996 where: short stacking energy: -85.497 Base-Backbone interact. energy: -0.110 local terms energy: -95.320861 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -129.352805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.352805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.352805 (E_RNA) where: Base-Base interactions energy: -63.532 where: short stacking energy: -37.337 Base-Backbone interact. energy: -0.145 local terms energy: -65.675620 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -6.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -118.224990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.224990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.224990 (E_RNA) where: Base-Base interactions energy: -61.076 where: short stacking energy: -55.972 Base-Backbone interact. energy: -0.579 local terms energy: -56.570148 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -6.491 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -1.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -110.627935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.627935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.627935 (E_RNA) where: Base-Base interactions energy: -34.869 where: short stacking energy: -37.286 Base-Backbone interact. energy: -0.230 local terms energy: -75.529028 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -393.045669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.045669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.045669 (E_RNA) where: Base-Base interactions energy: -265.553 where: short stacking energy: -115.570 Base-Backbone interact. energy: -0.305 local terms energy: -127.187645 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -374.945599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.945599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.945599 (E_RNA) where: Base-Base interactions energy: -260.318 where: short stacking energy: -109.576 Base-Backbone interact. energy: -0.012 local terms energy: -114.615142 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -354.965004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.965004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.965004 (E_RNA) where: Base-Base interactions energy: -239.979 where: short stacking energy: -105.267 Base-Backbone interact. energy: -0.004 local terms energy: -114.982680 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -361.285440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.285440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.285440 (E_RNA) where: Base-Base interactions energy: -242.209 where: short stacking energy: -110.671 Base-Backbone interact. energy: -0.725 local terms energy: -118.350655 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -33.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -333.719276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.719276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.719276 (E_RNA) where: Base-Base interactions energy: -232.802 where: short stacking energy: -99.098 Base-Backbone interact. energy: -0.059 local terms energy: -100.857593 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -28.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -316.472030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.472030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.472030 (E_RNA) where: Base-Base interactions energy: -220.187 where: short stacking energy: -85.540 Base-Backbone interact. energy: 0.161 local terms energy: -96.445807 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -19.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -302.046495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.046495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.046495 (E_RNA) where: Base-Base interactions energy: -202.246 where: short stacking energy: -86.345 Base-Backbone interact. energy: 0.728 local terms energy: -100.529007 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -24.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -129.557802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.557802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.557802 (E_RNA) where: Base-Base interactions energy: -46.909 where: short stacking energy: -46.909 Base-Backbone interact. energy: -1.124 local terms energy: -81.524808 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -2.830 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: 249 Temperature: 1.300000 Total energy: -113.531755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.531755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.531755 (E_RNA) where: Base-Base interactions energy: -54.870 where: short stacking energy: -49.216 Base-Backbone interact. energy: -0.112 local terms energy: -58.549135 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -9.145 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -3.298 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: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -110.978423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.978423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.978423 (E_RNA) where: Base-Base interactions energy: -42.786 where: short stacking energy: -22.610 Base-Backbone interact. energy: 2.219 local terms energy: -70.411842 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: 3.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -389.190992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.190992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.190992 (E_RNA) where: Base-Base interactions energy: -265.812 where: short stacking energy: -116.602 Base-Backbone interact. energy: -0.002 local terms energy: -123.377818 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -383.225900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.225900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.225900 (E_RNA) where: Base-Base interactions energy: -260.318 where: short stacking energy: -114.190 Base-Backbone interact. energy: 0.800 local terms energy: -123.708110 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -355.341783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.341783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.341783 (E_RNA) where: Base-Base interactions energy: -237.542 where: short stacking energy: -108.462 Base-Backbone interact. energy: -0.119 local terms energy: -117.680334 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -29.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -384.885165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.885165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.885165 (E_RNA) where: Base-Base interactions energy: -262.317 where: short stacking energy: -110.312 Base-Backbone interact. energy: -0.831 local terms energy: -121.737708 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -31.715 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: 250 Temperature: 1.100000 Total energy: -333.482682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.482682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.482682 (E_RNA) where: Base-Base interactions energy: -227.181 where: short stacking energy: -97.971 Base-Backbone interact. energy: -0.033 local terms energy: -106.268132 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -323.659362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.659362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.659362 (E_RNA) where: Base-Base interactions energy: -220.303 where: short stacking energy: -93.192 Base-Backbone interact. energy: -0.138 local terms energy: -103.218038 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -26.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -289.626178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.626178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.626178 (E_RNA) where: Base-Base interactions energy: -201.998 where: short stacking energy: -80.468 Base-Backbone interact. energy: -0.334 local terms energy: -87.294425 where: bonds (distance) C4'-P energy: -8.373 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -23.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -105.162306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.162306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.162306 (E_RNA) where: Base-Base interactions energy: -48.396 where: short stacking energy: -34.936 Base-Backbone interact. energy: -0.096 local terms energy: -56.670584 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -4.596 tors. eta vs tors. theta energy: 0.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -118.244342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.244342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.244342 (E_RNA) where: Base-Base interactions energy: -45.520 where: short stacking energy: -24.989 Base-Backbone interact. energy: 0.502 local terms energy: -73.225868 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: 1.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -117.000230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.000230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.000230 (E_RNA) where: Base-Base interactions energy: -50.511 where: short stacking energy: -33.630 Base-Backbone interact. energy: -1.859 local terms energy: -64.630269 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: 2.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -389.642730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.642730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.642730 (E_RNA) where: Base-Base interactions energy: -263.239 where: short stacking energy: -114.980 Base-Backbone interact. energy: -0.012 local terms energy: -126.391803 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -19.487 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: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -385.455976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.455976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.455976 (E_RNA) where: Base-Base interactions energy: -263.195 where: short stacking energy: -118.770 Base-Backbone interact. energy: -0.507 local terms energy: -121.754346 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -358.610406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.610406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.610406 (E_RNA) where: Base-Base interactions energy: -246.926 where: short stacking energy: -94.907 Base-Backbone interact. energy: -0.677 local terms energy: -111.007163 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -29.117 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: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -351.287464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.287464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.287464 (E_RNA) where: Base-Base interactions energy: -239.010 where: short stacking energy: -100.385 Base-Backbone interact. energy: -0.597 local terms energy: -111.679998 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -360.241130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.241130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.241130 (E_RNA) where: Base-Base interactions energy: -247.713 where: short stacking energy: -107.850 Base-Backbone interact. energy: -0.093 local terms energy: -112.435992 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -289.068659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.068659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.068659 (E_RNA) where: Base-Base interactions energy: -189.021 where: short stacking energy: -83.757 Base-Backbone interact. energy: -0.259 local terms energy: -99.788066 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -301.607648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.607648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.607648 (E_RNA) where: Base-Base interactions energy: -210.177 where: short stacking energy: -75.232 Base-Backbone interact. energy: -0.040 local terms energy: -91.391460 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -15.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -155.097913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.097913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.097913 (E_RNA) where: Base-Base interactions energy: -78.035 where: short stacking energy: -53.824 Base-Backbone interact. energy: -0.146 local terms energy: -76.916841 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -12.679 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: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -117.009089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.009089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.009089 (E_RNA) where: Base-Base interactions energy: -40.304 where: short stacking energy: -28.365 Base-Backbone interact. energy: -0.562 local terms energy: -76.143222 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -1.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -112.516027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.516027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.516027 (E_RNA) where: Base-Base interactions energy: -41.441 where: short stacking energy: -42.412 Base-Backbone interact. energy: 0.064 local terms energy: -71.139359 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -3.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -400.971225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.971225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.971225 (E_RNA) where: Base-Base interactions energy: -273.149 where: short stacking energy: -119.637 Base-Backbone interact. energy: -0.015 local terms energy: -127.807557 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -389.006086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.006086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.006086 (E_RNA) where: Base-Base interactions energy: -268.616 where: short stacking energy: -120.452 Base-Backbone interact. energy: -0.057 local terms energy: -120.333315 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -353.224780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.224780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.224780 (E_RNA) where: Base-Base interactions energy: -239.308 where: short stacking energy: -99.246 Base-Backbone interact. energy: -0.211 local terms energy: -113.706340 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -30.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -350.357341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.357341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.357341 (E_RNA) where: Base-Base interactions energy: -237.084 where: short stacking energy: -100.073 Base-Backbone interact. energy: 0.949 local terms energy: -114.222034 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -31.950 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: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -372.969317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.969317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.969317 (E_RNA) where: Base-Base interactions energy: -247.689 where: short stacking energy: -109.856 Base-Backbone interact. energy: -0.901 local terms energy: -124.379348 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -17.447 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: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -312.554065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.554065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.554065 (E_RNA) where: Base-Base interactions energy: -206.670 where: short stacking energy: -86.615 Base-Backbone interact. energy: -0.205 local terms energy: -105.679244 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -26.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -288.289342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.289342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.289342 (E_RNA) where: Base-Base interactions energy: -185.335 where: short stacking energy: -76.143 Base-Backbone interact. energy: -0.551 local terms energy: -102.404132 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -19.834 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: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -126.768813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.768813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.768813 (E_RNA) where: Base-Base interactions energy: -40.359 where: short stacking energy: -37.396 Base-Backbone interact. energy: -0.172 local terms energy: -86.237984 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -7.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -132.329632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.329632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.329632 (E_RNA) where: Base-Base interactions energy: -56.707 where: short stacking energy: -56.881 Base-Backbone interact. energy: -0.185 local terms energy: -75.437878 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -17.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -117.837498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.837498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.837498 (E_RNA) where: Base-Base interactions energy: -39.850 where: short stacking energy: -39.298 Base-Backbone interact. energy: -0.309 local terms energy: -77.678605 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -2.057 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: 253 Temperature: 0.900000 Total energy: -398.468392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.468392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.468392 (E_RNA) where: Base-Base interactions energy: -276.165 where: short stacking energy: -124.891 Base-Backbone interact. energy: 1.514 local terms energy: -123.817563 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -375.670747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.670747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.670747 (E_RNA) where: Base-Base interactions energy: -262.158 where: short stacking energy: -116.222 Base-Backbone interact. energy: -0.028 local terms energy: -113.485082 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -331.385271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.385271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.385271 (E_RNA) where: Base-Base interactions energy: -232.861 where: short stacking energy: -99.572 Base-Backbone interact. energy: 0.012 local terms energy: -98.536308 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -383.591139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.591139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.591139 (E_RNA) where: Base-Base interactions energy: -263.674 where: short stacking energy: -116.547 Base-Backbone interact. energy: -0.633 local terms energy: -119.284728 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -334.886800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.886800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.886800 (E_RNA) where: Base-Base interactions energy: -228.601 where: short stacking energy: -97.862 Base-Backbone interact. energy: -0.114 local terms energy: -106.171288 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -27.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -293.811609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.811609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.811609 (E_RNA) where: Base-Base interactions energy: -203.013 where: short stacking energy: -82.192 Base-Backbone interact. energy: -1.177 local terms energy: -89.621526 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -8.835 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -21.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -302.441434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.441434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.441434 (E_RNA) where: Base-Base interactions energy: -202.026 where: short stacking energy: -76.457 Base-Backbone interact. energy: -1.625 local terms energy: -98.789946 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -23.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -114.236003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.236003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.236003 (E_RNA) where: Base-Base interactions energy: -49.610 where: short stacking energy: -33.351 Base-Backbone interact. energy: 0.493 local terms energy: -65.119078 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: 0.471 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: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -118.906501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.906501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.906501 (E_RNA) where: Base-Base interactions energy: -51.697 where: short stacking energy: -47.338 Base-Backbone interact. energy: 0.631 local terms energy: -67.841046 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -9.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -112.718265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.718265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.718265 (E_RNA) where: Base-Base interactions energy: -48.883 where: short stacking energy: -31.865 Base-Backbone interact. energy: -0.600 local terms energy: -63.234817 where: bonds (distance) C4'-P energy: -9.820 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -5.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -393.822373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.822373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.822373 (E_RNA) where: Base-Base interactions energy: -267.596 where: short stacking energy: -117.917 Base-Backbone interact. energy: -1.546 local terms energy: -124.679970 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -393.519161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.519161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.519161 (E_RNA) where: Base-Base interactions energy: -268.467 where: short stacking energy: -119.167 Base-Backbone interact. energy: -1.152 local terms energy: -123.900233 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -376.211164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.211164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.211164 (E_RNA) where: Base-Base interactions energy: -248.249 where: short stacking energy: -111.679 Base-Backbone interact. energy: -0.291 local terms energy: -127.671425 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -22.071 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: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -344.064493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.064493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.064493 (E_RNA) where: Base-Base interactions energy: -230.214 where: short stacking energy: -104.896 Base-Backbone interact. energy: -0.008 local terms energy: -113.843074 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -16.865 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: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -345.512050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.512050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.512050 (E_RNA) where: Base-Base interactions energy: -231.470 where: short stacking energy: -94.509 Base-Backbone interact. energy: 0.337 local terms energy: -114.379329 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -28.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -303.724770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.724770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.724770 (E_RNA) where: Base-Base interactions energy: -205.434 where: short stacking energy: -83.735 Base-Backbone interact. energy: -0.570 local terms energy: -97.721383 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -23.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -314.755525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.755525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.755525 (E_RNA) where: Base-Base interactions energy: -207.148 where: short stacking energy: -81.478 Base-Backbone interact. energy: -0.531 local terms energy: -107.076032 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -122.682029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.682029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.682029 (E_RNA) where: Base-Base interactions energy: -45.267 where: short stacking energy: -42.244 Base-Backbone interact. energy: -1.312 local terms energy: -76.102348 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -4.287 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: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -115.466309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.466309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.466309 (E_RNA) where: Base-Base interactions energy: -44.739 where: short stacking energy: -36.200 Base-Backbone interact. energy: -0.200 local terms energy: -70.528006 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -9.169 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -4.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -106.898576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.898576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.898576 (E_RNA) where: Base-Base interactions energy: -50.136 where: short stacking energy: -23.277 Base-Backbone interact. energy: -0.741 local terms energy: -56.021260 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -10.259 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: 3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -388.942389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.942389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.942389 (E_RNA) where: Base-Base interactions energy: -267.219 where: short stacking energy: -122.094 Base-Backbone interact. energy: -0.028 local terms energy: -121.695814 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -38.745 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: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -389.520250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.520250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.520250 (E_RNA) where: Base-Base interactions energy: -261.727 where: short stacking energy: -119.276 Base-Backbone interact. energy: -0.111 local terms energy: -127.681690 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -367.571081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.571081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.571081 (E_RNA) where: Base-Base interactions energy: -253.298 where: short stacking energy: -115.364 Base-Backbone interact. energy: -0.005 local terms energy: -114.268243 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -33.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -345.377629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.377629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.377629 (E_RNA) where: Base-Base interactions energy: -239.398 where: short stacking energy: -108.929 Base-Backbone interact. energy: -0.140 local terms energy: -105.839611 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -327.463653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.463653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.463653 (E_RNA) where: Base-Base interactions energy: -220.415 where: short stacking energy: -88.142 Base-Backbone interact. energy: -0.382 local terms energy: -106.666700 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -26.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -325.756034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.756034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.756034 (E_RNA) where: Base-Base interactions energy: -212.064 where: short stacking energy: -97.452 Base-Backbone interact. energy: -1.856 local terms energy: -111.836560 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -25.035 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: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -328.836579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.836579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.836579 (E_RNA) where: Base-Base interactions energy: -229.740 where: short stacking energy: -94.528 Base-Backbone interact. energy: -0.039 local terms energy: -99.057814 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -13.375 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -16.236 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: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -121.629429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.629429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.629429 (E_RNA) where: Base-Base interactions energy: -53.268 where: short stacking energy: -43.224 Base-Backbone interact. energy: -1.003 local terms energy: -67.358416 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -12.144 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: 9, replica: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -117.242253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.242253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.242253 (E_RNA) where: Base-Base interactions energy: -41.654 where: short stacking energy: -41.654 Base-Backbone interact. energy: -0.076 local terms energy: -75.511684 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -10.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -102.681306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.681306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.681306 (E_RNA) where: Base-Base interactions energy: -48.482 where: short stacking energy: -36.156 Base-Backbone interact. energy: -0.408 local terms energy: -53.790720 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -8.149 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: 3.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -392.078912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.078912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.078912 (E_RNA) where: Base-Base interactions energy: -271.309 where: short stacking energy: -118.480 Base-Backbone interact. energy: -0.015 local terms energy: -120.754641 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -377.519297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.519297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.519297 (E_RNA) where: Base-Base interactions energy: -252.980 where: short stacking energy: -107.600 Base-Backbone interact. energy: -0.001 local terms energy: -124.539084 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -357.422007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.422007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.422007 (E_RNA) where: Base-Base interactions energy: -237.601 where: short stacking energy: -104.773 Base-Backbone interact. energy: -0.354 local terms energy: -119.466951 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -375.563999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.563999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.563999 (E_RNA) where: Base-Base interactions energy: -259.872 where: short stacking energy: -120.521 Base-Backbone interact. energy: -0.036 local terms energy: -115.655942 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -323.090730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.090730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.090730 (E_RNA) where: Base-Base interactions energy: -228.751 where: short stacking energy: -90.434 Base-Backbone interact. energy: 0.433 local terms energy: -94.772928 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -26.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -332.428513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.428513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.428513 (E_RNA) where: Base-Base interactions energy: -242.188 where: short stacking energy: -99.935 Base-Backbone interact. energy: -0.164 local terms energy: -90.076712 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -27.344 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: 256 Temperature: 1.200000 Total energy: -320.054672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.054672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.054672 (E_RNA) where: Base-Base interactions energy: -215.861 where: short stacking energy: -93.133 Base-Backbone interact. energy: -0.004 local terms energy: -104.189812 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -125.759513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.759513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.759513 (E_RNA) where: Base-Base interactions energy: -51.957 where: short stacking energy: -50.782 Base-Backbone interact. energy: 1.123 local terms energy: -74.925628 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -8.855 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: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -113.618584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.618584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.618584 (E_RNA) where: Base-Base interactions energy: -37.937 where: short stacking energy: -36.803 Base-Backbone interact. energy: -0.383 local terms energy: -75.298753 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -10.819 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -1.037 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: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -104.843796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.843796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.843796 (E_RNA) where: Base-Base interactions energy: -32.263 where: short stacking energy: -31.888 Base-Backbone interact. energy: -0.571 local terms energy: -72.009980 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: 1.148 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: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -397.707225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.707225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.707225 (E_RNA) where: Base-Base interactions energy: -259.291 where: short stacking energy: -118.780 Base-Backbone interact. energy: -0.505 local terms energy: -137.910812 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -359.544807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.544807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.544807 (E_RNA) where: Base-Base interactions energy: -248.970 where: short stacking energy: -100.399 Base-Backbone interact. energy: -0.560 local terms energy: -110.014841 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -27.095 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: 257 Temperature: 1.000000 Total energy: -376.277962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.277962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.277962 (E_RNA) where: Base-Base interactions energy: -257.156 where: short stacking energy: -115.466 Base-Backbone interact. energy: -0.008 local terms energy: -119.114240 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -377.242264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.242264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.242264 (E_RNA) where: Base-Base interactions energy: -256.625 where: short stacking energy: -114.866 Base-Backbone interact. energy: 0.497 local terms energy: -121.114457 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -325.867597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.867597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.867597 (E_RNA) where: Base-Base interactions energy: -221.563 where: short stacking energy: -86.786 Base-Backbone interact. energy: 0.108 local terms energy: -104.412897 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -18.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -312.358562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.358562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.358562 (E_RNA) where: Base-Base interactions energy: -212.274 where: short stacking energy: -96.158 Base-Backbone interact. energy: -0.072 local terms energy: -100.013387 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -302.165606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.165606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.165606 (E_RNA) where: Base-Base interactions energy: -195.270 where: short stacking energy: -88.426 Base-Backbone interact. energy: -0.822 local terms energy: -106.073287 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -28.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -111.095279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.095279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.095279 (E_RNA) where: Base-Base interactions energy: -36.095 where: short stacking energy: -36.095 Base-Backbone interact. energy: 0.626 local terms energy: -75.626935 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: 0.012 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: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -107.438166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.438166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.438166 (E_RNA) where: Base-Base interactions energy: -43.476 where: short stacking energy: -25.710 Base-Backbone interact. energy: -0.278 local terms energy: -63.683629 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -6.076 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: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -114.264804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.264804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.264804 (E_RNA) where: Base-Base interactions energy: -37.361 where: short stacking energy: -37.361 Base-Backbone interact. energy: 0.187 local terms energy: -77.091332 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -9.278 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: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -387.413193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.413193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.413193 (E_RNA) where: Base-Base interactions energy: -255.612 where: short stacking energy: -119.187 Base-Backbone interact. energy: -0.076 local terms energy: -131.724534 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -360.586625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.586625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.586625 (E_RNA) where: Base-Base interactions energy: -240.354 where: short stacking energy: -109.948 Base-Backbone interact. energy: -0.607 local terms energy: -119.626156 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -375.523800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.523800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.523800 (E_RNA) where: Base-Base interactions energy: -254.421 where: short stacking energy: -117.307 Base-Backbone interact. energy: -0.003 local terms energy: -121.100570 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -17.122 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: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -371.995558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.995558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.995558 (E_RNA) where: Base-Base interactions energy: -256.546 where: short stacking energy: -114.355 Base-Backbone interact. energy: -0.415 local terms energy: -115.034628 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -348.196603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.196603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.196603 (E_RNA) where: Base-Base interactions energy: -233.115 where: short stacking energy: -95.572 Base-Backbone interact. energy: -0.166 local terms energy: -114.915784 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -31.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -302.400057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.400057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.400057 (E_RNA) where: Base-Base interactions energy: -205.853 where: short stacking energy: -86.672 Base-Backbone interact. energy: 0.145 local terms energy: -96.691896 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -20.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -307.455017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.455017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.455017 (E_RNA) where: Base-Base interactions energy: -214.492 where: short stacking energy: -87.386 Base-Backbone interact. energy: -0.228 local terms energy: -92.735214 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -21.758 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: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -121.473739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.473739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.473739 (E_RNA) where: Base-Base interactions energy: -48.769 where: short stacking energy: -45.001 Base-Backbone interact. energy: -0.368 local terms energy: -72.337273 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -1.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -109.753818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.753818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.753818 (E_RNA) where: Base-Base interactions energy: -37.381 where: short stacking energy: -24.755 Base-Backbone interact. energy: -0.435 local terms energy: -71.937854 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: 3.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -126.033953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.033953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.033953 (E_RNA) where: Base-Base interactions energy: -64.725 where: short stacking energy: -30.442 Base-Backbone interact. energy: -0.731 local terms energy: -60.577962 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -10.875 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -2.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -403.172766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.172766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.172766 (E_RNA) where: Base-Base interactions energy: -277.731 where: short stacking energy: -123.449 Base-Backbone interact. energy: -0.002 local terms energy: -125.439450 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -17.198 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: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -383.334055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.334055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.334055 (E_RNA) where: Base-Base interactions energy: -260.408 where: short stacking energy: -125.168 Base-Backbone interact. energy: -0.068 local terms energy: -122.858712 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -21.718 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: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -339.886195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.886195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.886195 (E_RNA) where: Base-Base interactions energy: -236.694 where: short stacking energy: -96.183 Base-Backbone interact. energy: -0.325 local terms energy: -102.866797 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -365.840067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.840067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.840067 (E_RNA) where: Base-Base interactions energy: -245.401 where: short stacking energy: -107.294 Base-Backbone interact. energy: -0.172 local terms energy: -120.267445 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -17.537 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: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -337.026278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.026278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.026278 (E_RNA) where: Base-Base interactions energy: -237.492 where: short stacking energy: -97.999 Base-Backbone interact. energy: -0.505 local terms energy: -99.028918 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -302.668904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.668904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.668904 (E_RNA) where: Base-Base interactions energy: -193.294 where: short stacking energy: -80.180 Base-Backbone interact. energy: -1.126 local terms energy: -108.249547 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -15.968 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: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -307.267492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.267492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.267492 (E_RNA) where: Base-Base interactions energy: -217.392 where: short stacking energy: -89.985 Base-Backbone interact. energy: -0.267 local terms energy: -89.608413 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -5.707 tors. eta vs tors. theta energy: -30.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -136.396016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.396016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.396016 (E_RNA) where: Base-Base interactions energy: -53.696 where: short stacking energy: -45.113 Base-Backbone interact. energy: -0.556 local terms energy: -82.144398 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -10.171 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: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -116.483894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.483894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.483894 (E_RNA) where: Base-Base interactions energy: -42.044 where: short stacking energy: -40.924 Base-Backbone interact. energy: 0.422 local terms energy: -74.861851 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -11.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -96.908870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.908870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.908870 (E_RNA) where: Base-Base interactions energy: -39.940 where: short stacking energy: -38.005 Base-Backbone interact. energy: -0.217 local terms energy: -56.751911 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -12.590 flat angles P-C4'-P energy: -4.207 tors. eta vs tors. theta energy: 0.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -390.458085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.458085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.458085 (E_RNA) where: Base-Base interactions energy: -267.486 where: short stacking energy: -116.912 Base-Backbone interact. energy: -0.384 local terms energy: -122.588493 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -33.955 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: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -384.762958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.762958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.762958 (E_RNA) where: Base-Base interactions energy: -265.614 where: short stacking energy: -112.183 Base-Backbone interact. energy: -1.076 local terms energy: -118.073297 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -34.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -381.189710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.189710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.189710 (E_RNA) where: Base-Base interactions energy: -251.162 where: short stacking energy: -114.125 Base-Backbone interact. energy: -0.291 local terms energy: -129.737141 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -34.026 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: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -325.565501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.565501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.565501 (E_RNA) where: Base-Base interactions energy: -215.201 where: short stacking energy: -85.093 Base-Backbone interact. energy: -0.305 local terms energy: -110.059228 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -28.799 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: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -341.795497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.795497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.795497 (E_RNA) where: Base-Base interactions energy: -221.311 where: short stacking energy: -93.354 Base-Backbone interact. energy: -1.500 local terms energy: -118.985030 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -30.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -331.423559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.423559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.423559 (E_RNA) where: Base-Base interactions energy: -231.628 where: short stacking energy: -94.808 Base-Backbone interact. energy: -0.123 local terms energy: -99.672642 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -27.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -298.391226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.391226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.391226 (E_RNA) where: Base-Base interactions energy: -213.948 where: short stacking energy: -82.272 Base-Backbone interact. energy: -0.062 local terms energy: -84.380662 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -5.322 tors. eta vs tors. theta energy: -24.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -130.767235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.767235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.767235 (E_RNA) where: Base-Base interactions energy: -55.011 where: short stacking energy: -46.593 Base-Backbone interact. energy: -0.251 local terms energy: -75.505953 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -13.830 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: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -127.636440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.636440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.636440 (E_RNA) where: Base-Base interactions energy: -46.614 where: short stacking energy: -46.867 Base-Backbone interact. energy: -0.352 local terms energy: -80.670783 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -8.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -108.631406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.631406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.631406 (E_RNA) where: Base-Base interactions energy: -34.129 where: short stacking energy: -34.129 Base-Backbone interact. energy: -0.304 local terms energy: -74.198368 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -385.109065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.109065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.109065 (E_RNA) where: Base-Base interactions energy: -260.034 where: short stacking energy: -115.495 Base-Backbone interact. energy: -0.020 local terms energy: -125.054801 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -382.733919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.733919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.733919 (E_RNA) where: Base-Base interactions energy: -259.347 where: short stacking energy: -114.390 Base-Backbone interact. energy: -1.093 local terms energy: -122.294109 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -381.472545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.472545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.472545 (E_RNA) where: Base-Base interactions energy: -262.782 where: short stacking energy: -114.532 Base-Backbone interact. energy: -0.045 local terms energy: -118.645745 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -333.547887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.547887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.547887 (E_RNA) where: Base-Base interactions energy: -218.902 where: short stacking energy: -94.114 Base-Backbone interact. energy: -0.942 local terms energy: -113.703613 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -343.531795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.531795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.531795 (E_RNA) where: Base-Base interactions energy: -235.875 where: short stacking energy: -98.708 Base-Backbone interact. energy: 0.259 local terms energy: -107.915308 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -27.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -324.283558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.283558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.283558 (E_RNA) where: Base-Base interactions energy: -217.293 where: short stacking energy: -74.864 Base-Backbone interact. energy: -0.103 local terms energy: -106.887174 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -24.490 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: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -232.122406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.122406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.122406 (E_RNA) where: Base-Base interactions energy: -139.977 where: short stacking energy: -76.670 Base-Backbone interact. energy: -0.021 local terms energy: -92.124496 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -16.185 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: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -119.285971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.285971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.285971 (E_RNA) where: Base-Base interactions energy: -38.322 where: short stacking energy: -38.322 Base-Backbone interact. energy: -0.080 local terms energy: -80.884106 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: 0.370 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: 261 Temperature: 1.300000 Total energy: -110.134826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.134826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.134826 (E_RNA) where: Base-Base interactions energy: -40.502 where: short stacking energy: -36.249 Base-Backbone interact. energy: -0.755 local terms energy: -68.877685 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: 0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -108.946640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.946640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.946640 (E_RNA) where: Base-Base interactions energy: -44.935 where: short stacking energy: -31.399 Base-Backbone interact. energy: 0.324 local terms energy: -64.335354 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -10.093 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: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -385.242585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.242585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.242585 (E_RNA) where: Base-Base interactions energy: -259.775 where: short stacking energy: -117.629 Base-Backbone interact. energy: -0.616 local terms energy: -124.851538 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -383.117173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.117173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.117173 (E_RNA) where: Base-Base interactions energy: -258.750 where: short stacking energy: -118.528 Base-Backbone interact. energy: -0.036 local terms energy: -124.331758 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -22.304 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: 7 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -378.809442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.809442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.809442 (E_RNA) where: Base-Base interactions energy: -254.249 where: short stacking energy: -117.679 Base-Backbone interact. energy: -0.003 local terms energy: -124.557194 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -18.435 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: 262 Temperature: 1.050000 Total energy: -336.913007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.913007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.913007 (E_RNA) where: Base-Base interactions energy: -222.852 where: short stacking energy: -100.096 Base-Backbone interact. energy: -0.005 local terms energy: -114.056377 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -29.128 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: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -328.777356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.777356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.777356 (E_RNA) where: Base-Base interactions energy: -228.946 where: short stacking energy: -90.941 Base-Backbone interact. energy: 0.123 local terms energy: -99.954708 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -26.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -331.643261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.643261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.643261 (E_RNA) where: Base-Base interactions energy: -217.839 where: short stacking energy: -88.069 Base-Backbone interact. energy: -0.425 local terms energy: -113.378526 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -277.312010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.312010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.312010 (E_RNA) where: Base-Base interactions energy: -187.568 where: short stacking energy: -76.349 Base-Backbone interact. energy: -1.945 local terms energy: -87.798532 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -23.069 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: 8, replica: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -113.054551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.054551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.054551 (E_RNA) where: Base-Base interactions energy: -43.306 where: short stacking energy: -39.205 Base-Backbone interact. energy: -0.755 local terms energy: -68.993651 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -114.470626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.470626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.470626 (E_RNA) where: Base-Base interactions energy: -48.012 where: short stacking energy: -32.890 Base-Backbone interact. energy: -0.998 local terms energy: -65.460361 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: 0.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -99.501121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.501121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.501121 (E_RNA) where: Base-Base interactions energy: -36.486 where: short stacking energy: -29.743 Base-Backbone interact. energy: -1.084 local terms energy: -61.931347 where: bonds (distance) C4'-P energy: -10.083 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -8.784 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: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -391.644718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.644718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.644718 (E_RNA) where: Base-Base interactions energy: -271.708 where: short stacking energy: -121.761 Base-Backbone interact. energy: 2.586 local terms energy: -122.522693 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -389.643079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.643079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.643079 (E_RNA) where: Base-Base interactions energy: -262.982 where: short stacking energy: -117.329 Base-Backbone interact. energy: -0.062 local terms energy: -126.598905 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -376.582329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.582329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.582329 (E_RNA) where: Base-Base interactions energy: -255.652 where: short stacking energy: -110.929 Base-Backbone interact. energy: -0.237 local terms energy: -120.692453 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -34.136 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: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -335.614393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.614393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.614393 (E_RNA) where: Base-Base interactions energy: -221.263 where: short stacking energy: -91.798 Base-Backbone interact. energy: -0.069 local terms energy: -114.282351 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -322.885033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.885033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.885033 (E_RNA) where: Base-Base interactions energy: -214.570 where: short stacking energy: -97.494 Base-Backbone interact. energy: -0.123 local terms energy: -108.192104 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -26.781 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: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -329.888418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.888418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.888418 (E_RNA) where: Base-Base interactions energy: -217.433 where: short stacking energy: -98.441 Base-Backbone interact. energy: -0.019 local terms energy: -112.436722 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -18.372 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: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -266.286962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.286962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.286962 (E_RNA) where: Base-Base interactions energy: -172.992 where: short stacking energy: -87.497 Base-Backbone interact. energy: -0.039 local terms energy: -93.256467 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -23.117 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -23.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -125.341720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.341720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.341720 (E_RNA) where: Base-Base interactions energy: -50.952 where: short stacking energy: -38.530 Base-Backbone interact. energy: 1.420 local terms energy: -75.809206 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -4.038 tors. eta vs tors. theta energy: -6.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -116.799916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.799916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.799916 (E_RNA) where: Base-Base interactions energy: -51.380 where: short stacking energy: -51.263 Base-Backbone interact. energy: -0.144 local terms energy: -65.275720 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -1.113 tors. eta vs tors. theta energy: -7.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -131.688033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.688033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.688033 (E_RNA) where: Base-Base interactions energy: -51.262 where: short stacking energy: -46.421 Base-Backbone interact. energy: -0.534 local terms energy: -79.891981 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -9.330 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: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -390.467226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.467226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.467226 (E_RNA) where: Base-Base interactions energy: -265.650 where: short stacking energy: -120.799 Base-Backbone interact. energy: -0.401 local terms energy: -124.416358 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -366.886297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.886297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.886297 (E_RNA) where: Base-Base interactions energy: -245.083 where: short stacking energy: -106.335 Base-Backbone interact. energy: -0.287 local terms energy: -121.516341 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -380.533077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.533077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.533077 (E_RNA) where: Base-Base interactions energy: -265.840 where: short stacking energy: -113.497 Base-Backbone interact. energy: -0.809 local terms energy: -113.884653 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -18.268 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: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -338.518782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.518782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.518782 (E_RNA) where: Base-Base interactions energy: -223.213 where: short stacking energy: -103.248 Base-Backbone interact. energy: -0.085 local terms energy: -115.220725 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -346.282488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.282488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.282488 (E_RNA) where: Base-Base interactions energy: -223.867 where: short stacking energy: -97.844 Base-Backbone interact. energy: -0.984 local terms energy: -121.431889 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -30.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -326.072886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.072886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.072886 (E_RNA) where: Base-Base interactions energy: -224.737 where: short stacking energy: -93.126 Base-Backbone interact. energy: -0.110 local terms energy: -101.226064 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -25.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -224.221587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.221587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.221587 (E_RNA) where: Base-Base interactions energy: -137.619 where: short stacking energy: -55.447 Base-Backbone interact. energy: -0.104 local terms energy: -86.499090 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -12.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -150.807902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.807902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.807902 (E_RNA) where: Base-Base interactions energy: -61.790 where: short stacking energy: -56.773 Base-Backbone interact. energy: -0.218 local terms energy: -88.800595 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -9.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -125.918124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.918124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.918124 (E_RNA) where: Base-Base interactions energy: -53.067 where: short stacking energy: -32.917 Base-Backbone interact. energy: -1.500 local terms energy: -71.350615 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -94.337499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.337499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.337499 (E_RNA) where: Base-Base interactions energy: -38.894 where: short stacking energy: -31.271 Base-Backbone interact. energy: -0.317 local terms energy: -55.126091 where: bonds (distance) C4'-P energy: -7.747 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -14.703 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: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -389.924440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.924440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.924440 (E_RNA) where: Base-Base interactions energy: -265.924 where: short stacking energy: -125.553 Base-Backbone interact. energy: -0.286 local terms energy: -123.713910 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -383.427156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.427156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.427156 (E_RNA) where: Base-Base interactions energy: -260.620 where: short stacking energy: -123.210 Base-Backbone interact. energy: -0.011 local terms energy: -122.796040 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -18.309 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: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -365.101723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.101723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.101723 (E_RNA) where: Base-Base interactions energy: -244.024 where: short stacking energy: -107.292 Base-Backbone interact. energy: -0.221 local terms energy: -120.856652 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -19.460 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: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -346.600644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.600644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.600644 (E_RNA) where: Base-Base interactions energy: -238.618 where: short stacking energy: -99.479 Base-Backbone interact. energy: -0.382 local terms energy: -107.599967 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -31.443 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: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -330.310277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.310277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.310277 (E_RNA) where: Base-Base interactions energy: -223.892 where: short stacking energy: -88.758 Base-Backbone interact. energy: -0.199 local terms energy: -106.218813 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -16.802 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: 265 Temperature: 1.150000 Total energy: -314.276184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.276184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.276184 (E_RNA) where: Base-Base interactions energy: -201.332 where: short stacking energy: -86.036 Base-Backbone interact. energy: -0.680 local terms energy: -112.264142 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -26.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -256.941969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.941969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.941969 (E_RNA) where: Base-Base interactions energy: -172.164 where: short stacking energy: -71.366 Base-Backbone interact. energy: -0.423 local terms energy: -84.355588 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -13.943 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: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -119.530500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.530500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.530500 (E_RNA) where: Base-Base interactions energy: -41.045 where: short stacking energy: -40.688 Base-Backbone interact. energy: -0.129 local terms energy: -78.357040 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -2.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -116.101611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.101611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.101611 (E_RNA) where: Base-Base interactions energy: -51.655 where: short stacking energy: -38.840 Base-Backbone interact. energy: -0.546 local terms energy: -63.901089 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: 2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -111.954772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.954772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.954772 (E_RNA) where: Base-Base interactions energy: -36.410 where: short stacking energy: -34.525 Base-Backbone interact. energy: -0.263 local terms energy: -75.281606 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -9.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -410.891654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.891654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.891654 (E_RNA) where: Base-Base interactions energy: -276.691 where: short stacking energy: -126.318 Base-Backbone interact. energy: -0.840 local terms energy: -133.360352 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -39.709 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: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -387.105137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.105137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.105137 (E_RNA) where: Base-Base interactions energy: -257.059 where: short stacking energy: -118.853 Base-Backbone interact. energy: -1.114 local terms energy: -128.931623 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -19.864 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: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -355.974720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.974720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.974720 (E_RNA) where: Base-Base interactions energy: -239.587 where: short stacking energy: -99.718 Base-Backbone interact. energy: -0.001 local terms energy: -116.386481 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -366.008990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.008990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.008990 (E_RNA) where: Base-Base interactions energy: -240.679 where: short stacking energy: -106.148 Base-Backbone interact. energy: 1.459 local terms energy: -126.789556 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -332.700058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.700058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.700058 (E_RNA) where: Base-Base interactions energy: -216.130 where: short stacking energy: -94.812 Base-Backbone interact. energy: -0.089 local terms energy: -116.481166 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -328.443408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.443408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.443408 (E_RNA) where: Base-Base interactions energy: -214.822 where: short stacking energy: -87.021 Base-Backbone interact. energy: -0.309 local terms energy: -113.313041 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -27.844 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: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -280.164935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.164935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.164935 (E_RNA) where: Base-Base interactions energy: -192.473 where: short stacking energy: -83.776 Base-Backbone interact. energy: -1.164 local terms energy: -86.527440 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -18.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -116.992776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.992776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.992776 (E_RNA) where: Base-Base interactions energy: -45.953 where: short stacking energy: -45.812 Base-Backbone interact. energy: 0.542 local terms energy: -71.581561 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -2.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -108.855663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.855663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.855663 (E_RNA) where: Base-Base interactions energy: -37.076 where: short stacking energy: -31.530 Base-Backbone interact. energy: 0.456 local terms energy: -72.236287 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -103.868851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.868851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.868851 (E_RNA) where: Base-Base interactions energy: -39.115 where: short stacking energy: -33.205 Base-Backbone interact. energy: -0.152 local terms energy: -64.601951 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: 3.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -395.442022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.442022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.442022 (E_RNA) where: Base-Base interactions energy: -268.920 where: short stacking energy: -122.088 Base-Backbone interact. energy: -0.631 local terms energy: -125.891261 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -16.578 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: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -362.546555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.546555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.546555 (E_RNA) where: Base-Base interactions energy: -245.317 where: short stacking energy: -105.952 Base-Backbone interact. energy: -0.424 local terms energy: -116.804955 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -29.630 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: 267 Temperature: 1.000000 Total energy: -387.523877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.523877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.523877 (E_RNA) where: Base-Base interactions energy: -262.022 where: short stacking energy: -123.875 Base-Backbone interact. energy: -0.786 local terms energy: -124.715850 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -377.894992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.894992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.894992 (E_RNA) where: Base-Base interactions energy: -261.581 where: short stacking energy: -121.730 Base-Backbone interact. energy: -0.097 local terms energy: -116.216894 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -40.770 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: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -321.920299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.920299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.920299 (E_RNA) where: Base-Base interactions energy: -213.444 where: short stacking energy: -86.966 Base-Backbone interact. energy: -0.788 local terms energy: -107.687979 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -277.649430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.649430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.649430 (E_RNA) where: Base-Base interactions energy: -193.119 where: short stacking energy: -76.302 Base-Backbone interact. energy: 0.464 local terms energy: -84.994143 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -21.112 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: 267 Temperature: 1.200000 Total energy: -314.546102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.546102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.546102 (E_RNA) where: Base-Base interactions energy: -212.522 where: short stacking energy: -93.012 Base-Backbone interact. energy: -0.049 local terms energy: -101.975735 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -110.587751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.587751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.587751 (E_RNA) where: Base-Base interactions energy: -44.865 where: short stacking energy: -30.546 Base-Backbone interact. energy: 2.174 local terms energy: -67.897556 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: 1.173 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: 267 Temperature: 1.300000 Total energy: -114.785910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.785910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.785910 (E_RNA) where: Base-Base interactions energy: -45.771 where: short stacking energy: -40.662 Base-Backbone interact. energy: -0.364 local terms energy: -68.650063 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -8.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -116.574005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.574005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.574005 (E_RNA) where: Base-Base interactions energy: -41.520 where: short stacking energy: -30.106 Base-Backbone interact. energy: -1.263 local terms energy: -73.791504 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: 1.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -402.630715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.630715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.630715 (E_RNA) where: Base-Base interactions energy: -277.189 where: short stacking energy: -121.277 Base-Backbone interact. energy: -1.690 local terms energy: -123.751925 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -354.646308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.646308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.646308 (E_RNA) where: Base-Base interactions energy: -241.578 where: short stacking energy: -104.993 Base-Backbone interact. energy: 0.765 local terms energy: -113.833437 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -372.924714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.924714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.924714 (E_RNA) where: Base-Base interactions energy: -252.157 where: short stacking energy: -115.168 Base-Backbone interact. energy: -0.314 local terms energy: -120.454018 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -377.168845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.168845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.168845 (E_RNA) where: Base-Base interactions energy: -254.953 where: short stacking energy: -112.915 Base-Backbone interact. energy: -0.493 local terms energy: -121.723288 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -34.235 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: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -336.192345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.192345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.192345 (E_RNA) where: Base-Base interactions energy: -229.381 where: short stacking energy: -94.195 Base-Backbone interact. energy: -0.705 local terms energy: -106.106243 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -276.562060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.562060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.562060 (E_RNA) where: Base-Base interactions energy: -178.658 where: short stacking energy: -91.359 Base-Backbone interact. energy: -0.068 local terms energy: -97.836577 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -22.892 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: 268 Temperature: 1.200000 Total energy: -312.848450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.848450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.848450 (E_RNA) where: Base-Base interactions energy: -221.980 where: short stacking energy: -96.441 Base-Backbone interact. energy: -0.186 local terms energy: -90.682436 where: bonds (distance) C4'-P energy: -11.651 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -16.748 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: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -129.388220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.388220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.388220 (E_RNA) where: Base-Base interactions energy: -57.815 where: short stacking energy: -38.629 Base-Backbone interact. energy: -1.409 local terms energy: -70.164233 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -5.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -118.633556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.633556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.633556 (E_RNA) where: Base-Base interactions energy: -46.061 where: short stacking energy: -31.800 Base-Backbone interact. energy: -0.222 local terms energy: -72.350648 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -1.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -121.572878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.572878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.572878 (E_RNA) where: Base-Base interactions energy: -51.366 where: short stacking energy: -46.616 Base-Backbone interact. energy: -0.037 local terms energy: -70.170288 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: 0.272 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: 269 Temperature: 0.900000 Total energy: -402.752517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.752517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.752517 (E_RNA) where: Base-Base interactions energy: -273.997 where: short stacking energy: -124.220 Base-Backbone interact. energy: -0.576 local terms energy: -128.179072 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -38.310 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: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -384.306192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.306192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.306192 (E_RNA) where: Base-Base interactions energy: -268.979 where: short stacking energy: -116.143 Base-Backbone interact. energy: -0.578 local terms energy: -114.749087 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -357.507184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.507184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.507184 (E_RNA) where: Base-Base interactions energy: -249.678 where: short stacking energy: -105.878 Base-Backbone interact. energy: -0.138 local terms energy: -107.691143 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -14.454 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: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -367.159969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.159969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.159969 (E_RNA) where: Base-Base interactions energy: -252.375 where: short stacking energy: -109.638 Base-Backbone interact. energy: -0.013 local terms energy: -114.771845 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -326.715598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.715598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.715598 (E_RNA) where: Base-Base interactions energy: -219.136 where: short stacking energy: -91.652 Base-Backbone interact. energy: -0.289 local terms energy: -107.291052 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -27.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -313.075546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.075546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.075546 (E_RNA) where: Base-Base interactions energy: -217.673 where: short stacking energy: -90.858 Base-Backbone interact. energy: -0.523 local terms energy: -94.879461 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -316.820087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.820087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.820087 (E_RNA) where: Base-Base interactions energy: -209.018 where: short stacking energy: -90.669 Base-Backbone interact. energy: -0.465 local terms energy: -107.337162 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -15.027 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: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -134.363496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.363496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.363496 (E_RNA) where: Base-Base interactions energy: -70.619 where: short stacking energy: -45.452 Base-Backbone interact. energy: -0.605 local terms energy: -63.139584 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -10.817 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: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -108.483970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.483970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.483970 (E_RNA) where: Base-Base interactions energy: -33.571 where: short stacking energy: -32.827 Base-Backbone interact. energy: 0.406 local terms energy: -75.318444 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -0.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -119.734874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.734874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.734874 (E_RNA) where: Base-Base interactions energy: -49.969 where: short stacking energy: -43.568 Base-Backbone interact. energy: 0.995 local terms energy: -70.760763 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -12.785 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -7.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -397.471568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.471568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.471568 (E_RNA) where: Base-Base interactions energy: -275.051 where: short stacking energy: -122.314 Base-Backbone interact. energy: -0.458 local terms energy: -121.963088 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -389.465111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.465111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.465111 (E_RNA) where: Base-Base interactions energy: -257.957 where: short stacking energy: -115.908 Base-Backbone interact. energy: -0.211 local terms energy: -131.297308 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -387.786659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.786659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.786659 (E_RNA) where: Base-Base interactions energy: -257.930 where: short stacking energy: -117.423 Base-Backbone interact. energy: -0.002 local terms energy: -129.854732 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -346.575803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.575803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.575803 (E_RNA) where: Base-Base interactions energy: -230.299 where: short stacking energy: -106.864 Base-Backbone interact. energy: -0.012 local terms energy: -116.264704 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -30.435 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: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -321.632097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.632097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.632097 (E_RNA) where: Base-Base interactions energy: -218.033 where: short stacking energy: -91.033 Base-Backbone interact. energy: -0.821 local terms energy: -102.778039 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -298.872552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.872552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.872552 (E_RNA) where: Base-Base interactions energy: -191.497 where: short stacking energy: -84.189 Base-Backbone interact. energy: 0.161 local terms energy: -107.536573 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -270.463750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.463750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.463750 (E_RNA) where: Base-Base interactions energy: -179.743 where: short stacking energy: -81.593 Base-Backbone interact. energy: -0.318 local terms energy: -90.401989 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -18.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -135.440798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.440798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.440798 (E_RNA) where: Base-Base interactions energy: -52.448 where: short stacking energy: -52.448 Base-Backbone interact. energy: -0.776 local terms energy: -82.216921 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -10.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -116.000766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.000766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.000766 (E_RNA) where: Base-Base interactions energy: -51.434 where: short stacking energy: -32.893 Base-Backbone interact. energy: -0.207 local terms energy: -64.359789 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -12.354 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -3.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -115.717211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.717211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.717211 (E_RNA) where: Base-Base interactions energy: -43.726 where: short stacking energy: -43.726 Base-Backbone interact. energy: -0.256 local terms energy: -71.734922 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -2.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -397.747115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.747115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.747115 (E_RNA) where: Base-Base interactions energy: -272.280 where: short stacking energy: -114.814 Base-Backbone interact. energy: -0.085 local terms energy: -125.382488 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -387.157103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.157103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.157103 (E_RNA) where: Base-Base interactions energy: -272.034 where: short stacking energy: -111.122 Base-Backbone interact. energy: -0.002 local terms energy: -115.120594 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -373.292850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.292850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.292850 (E_RNA) where: Base-Base interactions energy: -247.606 where: short stacking energy: -114.360 Base-Backbone interact. energy: -0.232 local terms energy: -125.454901 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -350.892766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.892766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.892766 (E_RNA) where: Base-Base interactions energy: -234.636 where: short stacking energy: -104.983 Base-Backbone interact. energy: -0.102 local terms energy: -116.154739 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -35.452 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: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -334.850987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.850987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.850987 (E_RNA) where: Base-Base interactions energy: -231.848 where: short stacking energy: -95.732 Base-Backbone interact. energy: -1.513 local terms energy: -101.489333 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -264.609742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.609742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.609742 (E_RNA) where: Base-Base interactions energy: -175.078 where: short stacking energy: -71.613 Base-Backbone interact. energy: -0.633 local terms energy: -88.898872 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -18.160 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: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -300.614713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.614713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.614713 (E_RNA) where: Base-Base interactions energy: -212.640 where: short stacking energy: -89.603 Base-Backbone interact. energy: -0.247 local terms energy: -87.727378 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -122.400513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.400513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.400513 (E_RNA) where: Base-Base interactions energy: -46.541 where: short stacking energy: -46.641 Base-Backbone interact. energy: -0.289 local terms energy: -75.570829 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -5.450 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: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -118.886241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.886241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.886241 (E_RNA) where: Base-Base interactions energy: -29.780 where: short stacking energy: -28.793 Base-Backbone interact. energy: 0.784 local terms energy: -89.890095 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -4.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -111.274723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.274723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.274723 (E_RNA) where: Base-Base interactions energy: -49.082 where: short stacking energy: -38.773 Base-Backbone interact. energy: -0.321 local terms energy: -61.872269 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -6.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -387.015736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.015736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.015736 (E_RNA) where: Base-Base interactions energy: -264.781 where: short stacking energy: -118.227 Base-Backbone interact. energy: -0.628 local terms energy: -121.607028 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -380.260945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.260945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.260945 (E_RNA) where: Base-Base interactions energy: -260.153 where: short stacking energy: -118.709 Base-Backbone interact. energy: -0.096 local terms energy: -120.011593 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -388.511489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.511489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.511489 (E_RNA) where: Base-Base interactions energy: -265.092 where: short stacking energy: -119.935 Base-Backbone interact. energy: -0.078 local terms energy: -123.341038 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -15.202 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: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -352.453614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.453614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.453614 (E_RNA) where: Base-Base interactions energy: -240.693 where: short stacking energy: -103.588 Base-Backbone interact. energy: -1.220 local terms energy: -110.541121 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -334.233384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.233384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.233384 (E_RNA) where: Base-Base interactions energy: -236.794 where: short stacking energy: -97.994 Base-Backbone interact. energy: -0.005 local terms energy: -97.434304 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -29.193 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: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -252.622767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.622767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.622767 (E_RNA) where: Base-Base interactions energy: -151.452 where: short stacking energy: -64.696 Base-Backbone interact. energy: -0.114 local terms energy: -101.055841 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -18.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -289.426659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.426659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.426659 (E_RNA) where: Base-Base interactions energy: -187.958 where: short stacking energy: -76.238 Base-Backbone interact. energy: -0.132 local terms energy: -101.335957 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -118.864615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.864615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.864615 (E_RNA) where: Base-Base interactions energy: -42.423 where: short stacking energy: -32.276 Base-Backbone interact. energy: 0.192 local terms energy: -76.632985 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: 0.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -126.733752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.733752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.733752 (E_RNA) where: Base-Base interactions energy: -45.092 where: short stacking energy: -43.555 Base-Backbone interact. energy: -0.388 local terms energy: -81.253443 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -9.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -132.587759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.587759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.587759 (E_RNA) where: Base-Base interactions energy: -58.268 where: short stacking energy: -35.565 Base-Backbone interact. energy: 0.424 local terms energy: -74.743727 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -8.357 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: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -397.354619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.354619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.354619 (E_RNA) where: Base-Base interactions energy: -267.225 where: short stacking energy: -121.182 Base-Backbone interact. energy: -0.764 local terms energy: -129.365892 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -35.486 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: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -389.172174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.172174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.172174 (E_RNA) where: Base-Base interactions energy: -266.335 where: short stacking energy: -120.333 Base-Backbone interact. energy: -0.327 local terms energy: -122.509931 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -385.723031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.723031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.723031 (E_RNA) where: Base-Base interactions energy: -260.305 where: short stacking energy: -117.795 Base-Backbone interact. energy: -0.431 local terms energy: -124.986769 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -39.514 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: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -339.133922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.133922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.133922 (E_RNA) where: Base-Base interactions energy: -228.300 where: short stacking energy: -93.915 Base-Backbone interact. energy: -0.413 local terms energy: -110.421308 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -16.975 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: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -325.824562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.824562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.824562 (E_RNA) where: Base-Base interactions energy: -225.236 where: short stacking energy: -101.826 Base-Backbone interact. energy: 2.916 local terms energy: -103.504220 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -17.583 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: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -316.655663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.655663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.655663 (E_RNA) where: Base-Base interactions energy: -219.036 where: short stacking energy: -91.272 Base-Backbone interact. energy: -0.032 local terms energy: -97.587839 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -233.453035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.453035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.453035 (E_RNA) where: Base-Base interactions energy: -151.861 where: short stacking energy: -63.715 Base-Backbone interact. energy: -0.615 local terms energy: -80.977079 where: bonds (distance) C4'-P energy: -13.881 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -9.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -134.638437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.638437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.638437 (E_RNA) where: Base-Base interactions energy: -57.552 where: short stacking energy: -44.979 Base-Backbone interact. energy: -0.353 local terms energy: -76.733875 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -5.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -113.855611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.855611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.855611 (E_RNA) where: Base-Base interactions energy: -44.682 where: short stacking energy: -41.088 Base-Backbone interact. energy: -0.046 local terms energy: -69.127130 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -9.247 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: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -108.011867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.011867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.011867 (E_RNA) where: Base-Base interactions energy: -40.611 where: short stacking energy: -40.611 Base-Backbone interact. energy: -0.309 local terms energy: -67.091390 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -393.309342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.309342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.309342 (E_RNA) where: Base-Base interactions energy: -265.651 where: short stacking energy: -118.967 Base-Backbone interact. energy: -0.594 local terms energy: -127.063823 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -17.293 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: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -387.676879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.676879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.676879 (E_RNA) where: Base-Base interactions energy: -260.959 where: short stacking energy: -121.614 Base-Backbone interact. energy: -0.316 local terms energy: -126.401905 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -377.382017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.382017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.382017 (E_RNA) where: Base-Base interactions energy: -260.084 where: short stacking energy: -114.455 Base-Backbone interact. energy: -0.016 local terms energy: -117.282501 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -32.025 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: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -331.629494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.629494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.629494 (E_RNA) where: Base-Base interactions energy: -225.241 where: short stacking energy: -93.191 Base-Backbone interact. energy: -0.295 local terms energy: -106.093258 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -29.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -325.883910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.883910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.883910 (E_RNA) where: Base-Base interactions energy: -223.557 where: short stacking energy: -95.672 Base-Backbone interact. energy: -0.025 local terms energy: -102.302033 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -11.426 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: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -317.499179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.499179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.499179 (E_RNA) where: Base-Base interactions energy: -217.764 where: short stacking energy: -89.970 Base-Backbone interact. energy: -0.061 local terms energy: -99.674016 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -25.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -223.038847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.038847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.038847 (E_RNA) where: Base-Base interactions energy: -135.902 where: short stacking energy: -60.431 Base-Backbone interact. energy: -0.257 local terms energy: -86.880589 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -7.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -129.701127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.701127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.701127 (E_RNA) where: Base-Base interactions energy: -66.886 where: short stacking energy: -43.422 Base-Backbone interact. energy: -1.781 local terms energy: -61.034457 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -3.904 tors. eta vs tors. theta energy: 1.605 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: 274 Temperature: 1.300000 Total energy: -126.705112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.705112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.705112 (E_RNA) where: Base-Base interactions energy: -49.160 where: short stacking energy: -44.062 Base-Backbone interact. energy: -0.007 local terms energy: -77.537413 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -2.795 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: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -108.354215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.354215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.354215 (E_RNA) where: Base-Base interactions energy: -43.027 where: short stacking energy: -42.545 Base-Backbone interact. energy: 0.131 local terms energy: -65.457921 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -3.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -395.820141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.820141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.820141 (E_RNA) where: Base-Base interactions energy: -279.707 where: short stacking energy: -113.536 Base-Backbone interact. energy: -0.044 local terms energy: -116.068832 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -32.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -379.723146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.723146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.723146 (E_RNA) where: Base-Base interactions energy: -245.619 where: short stacking energy: -96.080 Base-Backbone interact. energy: -0.058 local terms energy: -134.046713 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -37.746 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: 275 Temperature: 1.000000 Total energy: -383.332809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.332809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.332809 (E_RNA) where: Base-Base interactions energy: -261.738 where: short stacking energy: -120.444 Base-Backbone interact. energy: -0.002 local terms energy: -121.592521 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -343.936133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.936133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.936133 (E_RNA) where: Base-Base interactions energy: -238.751 where: short stacking energy: -105.099 Base-Backbone interact. energy: -0.281 local terms energy: -104.904198 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -309.515274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.515274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.515274 (E_RNA) where: Base-Base interactions energy: -204.220 where: short stacking energy: -83.498 Base-Backbone interact. energy: -0.663 local terms energy: -104.632403 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -24.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -299.944767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.944767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.944767 (E_RNA) where: Base-Base interactions energy: -193.721 where: short stacking energy: -82.869 Base-Backbone interact. energy: -0.023 local terms energy: -106.200098 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -26.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -214.417208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.417208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.417208 (E_RNA) where: Base-Base interactions energy: -132.714 where: short stacking energy: -65.355 Base-Backbone interact. energy: -0.133 local terms energy: -81.570910 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -16.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -122.220582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.220582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.220582 (E_RNA) where: Base-Base interactions energy: -52.926 where: short stacking energy: -51.565 Base-Backbone interact. energy: -0.652 local terms energy: -68.642411 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -5.358 tors. eta vs tors. theta energy: -7.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -145.572932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.572932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.572932 (E_RNA) where: Base-Base interactions energy: -69.697 where: short stacking energy: -42.178 Base-Backbone interact. energy: -0.088 local terms energy: -75.787970 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -12.384 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: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -115.169016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.169016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.169016 (E_RNA) where: Base-Base interactions energy: -46.023 where: short stacking energy: -26.355 Base-Backbone interact. energy: -0.245 local terms energy: -68.900994 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -14.047 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: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -397.195367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.195367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.195367 (E_RNA) where: Base-Base interactions energy: -266.879 where: short stacking energy: -116.456 Base-Backbone interact. energy: -0.368 local terms energy: -129.948358 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -382.869566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.869566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.869566 (E_RNA) where: Base-Base interactions energy: -257.333 where: short stacking energy: -113.230 Base-Backbone interact. energy: -0.045 local terms energy: -125.491392 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -384.175208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.175208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.175208 (E_RNA) where: Base-Base interactions energy: -265.109 where: short stacking energy: -111.921 Base-Backbone interact. energy: -0.450 local terms energy: -118.615882 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -20.687 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -338.129968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.129968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.129968 (E_RNA) where: Base-Base interactions energy: -232.677 where: short stacking energy: -93.897 Base-Backbone interact. energy: 0.870 local terms energy: -106.322529 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -24.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -313.019285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.019285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.019285 (E_RNA) where: Base-Base interactions energy: -203.371 where: short stacking energy: -93.845 Base-Backbone interact. energy: -0.019 local terms energy: -109.629221 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -28.379 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: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -318.868849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.868849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.868849 (E_RNA) where: Base-Base interactions energy: -221.043 where: short stacking energy: -98.274 Base-Backbone interact. energy: -0.122 local terms energy: -97.704127 where: bonds (distance) C4'-P energy: -9.246 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -217.362113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.362113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.362113 (E_RNA) where: Base-Base interactions energy: -119.683 where: short stacking energy: -58.234 Base-Backbone interact. energy: 0.509 local terms energy: -98.187929 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -14.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -119.449778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.449778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.449778 (E_RNA) where: Base-Base interactions energy: -43.571 where: short stacking energy: -38.483 Base-Backbone interact. energy: -0.366 local terms energy: -75.512750 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -10.490 tors. eta vs tors. theta energy: -8.082 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: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -123.683224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.683224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.683224 (E_RNA) where: Base-Base interactions energy: -52.211 where: short stacking energy: -46.168 Base-Backbone interact. energy: -0.251 local terms energy: -71.220514 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -3.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -106.174708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.174708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.174708 (E_RNA) where: Base-Base interactions energy: -41.467 where: short stacking energy: -23.769 Base-Backbone interact. energy: 0.036 local terms energy: -64.743739 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -5.936 tors. eta vs tors. theta energy: -5.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -388.593660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.593660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.593660 (E_RNA) where: Base-Base interactions energy: -262.781 where: short stacking energy: -117.783 Base-Backbone interact. energy: -0.577 local terms energy: -125.235898 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -386.209445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.209445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.209445 (E_RNA) where: Base-Base interactions energy: -263.646 where: short stacking energy: -114.107 Base-Backbone interact. energy: -0.193 local terms energy: -122.369985 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -380.480968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.480968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.480968 (E_RNA) where: Base-Base interactions energy: -254.130 where: short stacking energy: -111.731 Base-Backbone interact. energy: -0.433 local terms energy: -125.918154 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -350.446974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.446974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.446974 (E_RNA) where: Base-Base interactions energy: -240.828 where: short stacking energy: -94.623 Base-Backbone interact. energy: -0.714 local terms energy: -108.904498 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -23.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -331.859236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.859236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.859236 (E_RNA) where: Base-Base interactions energy: -232.325 where: short stacking energy: -95.225 Base-Backbone interact. energy: -0.724 local terms energy: -98.810094 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -26.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -311.279525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.279525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.279525 (E_RNA) where: Base-Base interactions energy: -208.459 where: short stacking energy: -89.104 Base-Backbone interact. energy: -0.071 local terms energy: -102.749326 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -23.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -268.790630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.790630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.790630 (E_RNA) where: Base-Base interactions energy: -173.085 where: short stacking energy: -83.657 Base-Backbone interact. energy: -0.977 local terms energy: -94.728491 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -21.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -129.532629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.532629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.532629 (E_RNA) where: Base-Base interactions energy: -47.640 where: short stacking energy: -33.453 Base-Backbone interact. energy: -0.346 local terms energy: -81.547122 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -15.470 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: 6 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -117.379589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.379589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.379589 (E_RNA) where: Base-Base interactions energy: -39.391 where: short stacking energy: -39.391 Base-Backbone interact. energy: -0.286 local terms energy: -77.702584 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -0.723 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: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -119.263471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.263471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.263471 (E_RNA) where: Base-Base interactions energy: -48.123 where: short stacking energy: -39.596 Base-Backbone interact. energy: 0.063 local terms energy: -71.203255 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -5.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -394.452354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.452354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.452354 (E_RNA) where: Base-Base interactions energy: -268.001 where: short stacking energy: -122.893 Base-Backbone interact. energy: -0.001 local terms energy: -126.450494 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -18.204 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: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -391.322098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.322098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.322098 (E_RNA) where: Base-Base interactions energy: -255.806 where: short stacking energy: -113.861 Base-Backbone interact. energy: -0.865 local terms energy: -134.652001 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -37.105 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: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -382.512170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.512170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.512170 (E_RNA) where: Base-Base interactions energy: -254.083 where: short stacking energy: -113.200 Base-Backbone interact. energy: -0.011 local terms energy: -128.418160 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -19.564 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: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -334.161997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.161997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.161997 (E_RNA) where: Base-Base interactions energy: -233.277 where: short stacking energy: -90.696 Base-Backbone interact. energy: -0.108 local terms energy: -100.777403 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -25.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -333.905722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.905722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.905722 (E_RNA) where: Base-Base interactions energy: -229.871 where: short stacking energy: -95.154 Base-Backbone interact. energy: -0.091 local terms energy: -103.944154 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -301.293316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.293316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.293316 (E_RNA) where: Base-Base interactions energy: -188.398 where: short stacking energy: -74.985 Base-Backbone interact. energy: -0.638 local terms energy: -112.258236 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -245.296967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.296967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.296967 (E_RNA) where: Base-Base interactions energy: -143.957 where: short stacking energy: -73.680 Base-Backbone interact. energy: 0.146 local terms energy: -101.486504 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -121.535912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.535912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.535912 (E_RNA) where: Base-Base interactions energy: -36.493 where: short stacking energy: -31.950 Base-Backbone interact. energy: -0.562 local terms energy: -84.480155 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -115.020139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.020139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.020139 (E_RNA) where: Base-Base interactions energy: -41.182 where: short stacking energy: -36.484 Base-Backbone interact. energy: -0.697 local terms energy: -73.141954 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -8.701 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: 278 Temperature: 1.350000 Total energy: -98.531005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.531005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.531005 (E_RNA) where: Base-Base interactions energy: -33.079 where: short stacking energy: -33.283 Base-Backbone interact. energy: 0.461 local terms energy: -65.913472 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -10.074 flat angles P-C4'-P energy: -5.740 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: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -393.362437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.362437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.362437 (E_RNA) where: Base-Base interactions energy: -261.156 where: short stacking energy: -127.084 Base-Backbone interact. energy: -1.627 local terms energy: -130.579658 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -383.796310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.796310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.796310 (E_RNA) where: Base-Base interactions energy: -262.409 where: short stacking energy: -121.976 Base-Backbone interact. energy: -0.001 local terms energy: -121.386635 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -379.530733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.530733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.530733 (E_RNA) where: Base-Base interactions energy: -262.350 where: short stacking energy: -121.681 Base-Backbone interact. energy: -0.013 local terms energy: -117.168077 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -328.774742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.774742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.774742 (E_RNA) where: Base-Base interactions energy: -220.870 where: short stacking energy: -91.108 Base-Backbone interact. energy: 0.528 local terms energy: -108.433202 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -327.693916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.693916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.693916 (E_RNA) where: Base-Base interactions energy: -225.441 where: short stacking energy: -98.925 Base-Backbone interact. energy: -0.136 local terms energy: -102.117002 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -299.233485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.233485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.233485 (E_RNA) where: Base-Base interactions energy: -196.437 where: short stacking energy: -77.898 Base-Backbone interact. energy: -0.087 local terms energy: -102.709652 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -23.525 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: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -254.597353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.597353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.597353 (E_RNA) where: Base-Base interactions energy: -172.576 where: short stacking energy: -78.140 Base-Backbone interact. energy: -0.895 local terms energy: -81.125894 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -16.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -123.782139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.782139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.782139 (E_RNA) where: Base-Base interactions energy: -41.210 where: short stacking energy: -40.129 Base-Backbone interact. energy: -0.247 local terms energy: -82.325287 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -3.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -111.970606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.970606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.970606 (E_RNA) where: Base-Base interactions energy: -37.141 where: short stacking energy: -36.077 Base-Backbone interact. energy: 0.171 local terms energy: -75.000419 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -6.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -97.917237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.917237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.917237 (E_RNA) where: Base-Base interactions energy: -26.782 where: short stacking energy: -25.937 Base-Backbone interact. energy: -0.487 local terms energy: -70.648051 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: 6.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -396.737322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.737322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.737322 (E_RNA) where: Base-Base interactions energy: -268.766 where: short stacking energy: -119.631 Base-Backbone interact. energy: -0.729 local terms energy: -127.241672 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -394.618067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.618067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.618067 (E_RNA) where: Base-Base interactions energy: -261.959 where: short stacking energy: -121.654 Base-Backbone interact. energy: -0.011 local terms energy: -132.648602 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -387.342986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.342986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.342986 (E_RNA) where: Base-Base interactions energy: -263.078 where: short stacking energy: -112.355 Base-Backbone interact. energy: -0.046 local terms energy: -124.219379 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -18.787 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: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -337.308744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.308744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.308744 (E_RNA) where: Base-Base interactions energy: -228.835 where: short stacking energy: -90.188 Base-Backbone interact. energy: -0.160 local terms energy: -108.313880 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -24.700 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: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -336.361156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.361156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.361156 (E_RNA) where: Base-Base interactions energy: -229.528 where: short stacking energy: -95.349 Base-Backbone interact. energy: -0.026 local terms energy: -106.806812 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -28.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -308.069561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.069561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.069561 (E_RNA) where: Base-Base interactions energy: -203.875 where: short stacking energy: -83.968 Base-Backbone interact. energy: -0.805 local terms energy: -103.389910 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -273.466295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.466295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.466295 (E_RNA) where: Base-Base interactions energy: -180.713 where: short stacking energy: -72.634 Base-Backbone interact. energy: -0.152 local terms energy: -92.601050 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -18.469 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: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -121.215952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.215952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.215952 (E_RNA) where: Base-Base interactions energy: -43.273 where: short stacking energy: -43.273 Base-Backbone interact. energy: -1.076 local terms energy: -76.866940 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -3.838 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: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -118.178774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.178774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.178774 (E_RNA) where: Base-Base interactions energy: -49.159 where: short stacking energy: -34.851 Base-Backbone interact. energy: -0.148 local terms energy: -68.871292 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -4.698 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: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -120.124102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.124102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.124102 (E_RNA) where: Base-Base interactions energy: -49.780 where: short stacking energy: -42.035 Base-Backbone interact. energy: -0.236 local terms energy: -70.108101 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -3.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -388.401556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.401556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.401556 (E_RNA) where: Base-Base interactions energy: -261.938 where: short stacking energy: -120.253 Base-Backbone interact. energy: -0.061 local terms energy: -126.402192 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -382.316001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.316001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.316001 (E_RNA) where: Base-Base interactions energy: -263.362 where: short stacking energy: -108.326 Base-Backbone interact. energy: -0.066 local terms energy: -118.888059 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -32.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -387.239174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.239174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.239174 (E_RNA) where: Base-Base interactions energy: -264.957 where: short stacking energy: -121.400 Base-Backbone interact. energy: -0.033 local terms energy: -122.248863 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -20.044 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: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -331.842238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.842238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.842238 (E_RNA) where: Base-Base interactions energy: -218.718 where: short stacking energy: -88.777 Base-Backbone interact. energy: -0.018 local terms energy: -113.106164 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -26.517 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: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -334.019168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.019168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.019168 (E_RNA) where: Base-Base interactions energy: -233.007 where: short stacking energy: -94.202 Base-Backbone interact. energy: 0.227 local terms energy: -101.238690 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -22.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -316.513320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.513320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.513320 (E_RNA) where: Base-Base interactions energy: -213.807 where: short stacking energy: -87.733 Base-Backbone interact. energy: -0.806 local terms energy: -101.899690 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -269.040596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.040596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.040596 (E_RNA) where: Base-Base interactions energy: -182.424 where: short stacking energy: -70.851 Base-Backbone interact. energy: -1.245 local terms energy: -85.371541 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -20.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -118.390365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.390365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.390365 (E_RNA) where: Base-Base interactions energy: -48.920 where: short stacking energy: -48.505 Base-Backbone interact. energy: -0.210 local terms energy: -69.260760 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -11.772 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -2.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -124.432513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.432513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.432513 (E_RNA) where: Base-Base interactions energy: -45.929 where: short stacking energy: -38.883 Base-Backbone interact. energy: -0.245 local terms energy: -78.258746 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -111.170934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.170934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.170934 (E_RNA) where: Base-Base interactions energy: -45.215 where: short stacking energy: -37.664 Base-Backbone interact. energy: -0.052 local terms energy: -65.903443 where: bonds (distance) C4'-P energy: -10.006 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -3.191 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: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -381.387695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.387695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.387695 (E_RNA) where: Base-Base interactions energy: -260.289 where: short stacking energy: -123.273 Base-Backbone interact. energy: -0.085 local terms energy: -121.013520 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -17.748 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: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -380.314496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.314496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.314496 (E_RNA) where: Base-Base interactions energy: -262.062 where: short stacking energy: -116.377 Base-Backbone interact. energy: -0.342 local terms energy: -117.911135 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -31.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -388.695259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.695259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.695259 (E_RNA) where: Base-Base interactions energy: -265.458 where: short stacking energy: -120.238 Base-Backbone interact. energy: -0.155 local terms energy: -123.082171 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -323.534030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.534030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.534030 (E_RNA) where: Base-Base interactions energy: -214.733 where: short stacking energy: -77.788 Base-Backbone interact. energy: -0.380 local terms energy: -108.421068 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -13.696 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: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -339.253280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.253280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.253280 (E_RNA) where: Base-Base interactions energy: -240.814 where: short stacking energy: -103.769 Base-Backbone interact. energy: 0.173 local terms energy: -98.612429 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -29.079 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: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -318.251489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.251489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.251489 (E_RNA) where: Base-Base interactions energy: -214.000 where: short stacking energy: -85.770 Base-Backbone interact. energy: -0.367 local terms energy: -103.884119 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -27.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -271.884260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.884260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.884260 (E_RNA) where: Base-Base interactions energy: -174.173 where: short stacking energy: -78.492 Base-Backbone interact. energy: -0.569 local terms energy: -97.141777 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -21.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -121.054828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.054828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.054828 (E_RNA) where: Base-Base interactions energy: -42.636 where: short stacking energy: -34.657 Base-Backbone interact. energy: -0.243 local terms energy: -78.176081 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -7.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -114.341427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.341427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.341427 (E_RNA) where: Base-Base interactions energy: -36.383 where: short stacking energy: -30.546 Base-Backbone interact. energy: 0.384 local terms energy: -78.341905 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -13.767 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: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -112.268642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.268642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.268642 (E_RNA) where: Base-Base interactions energy: -37.625 where: short stacking energy: -29.345 Base-Backbone interact. energy: -0.795 local terms energy: -73.849460 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: 2.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -382.018409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.018409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.018409 (E_RNA) where: Base-Base interactions energy: -257.003 where: short stacking energy: -121.577 Base-Backbone interact. energy: -0.067 local terms energy: -124.949106 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -20.174 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: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -387.675546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.675546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.675546 (E_RNA) where: Base-Base interactions energy: -267.374 where: short stacking energy: -121.521 Base-Backbone interact. energy: 0.061 local terms energy: -120.362630 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -368.004013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.004013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.004013 (E_RNA) where: Base-Base interactions energy: -247.436 where: short stacking energy: -111.733 Base-Backbone interact. energy: -0.731 local terms energy: -119.836255 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -338.284038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.284038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.284038 (E_RNA) where: Base-Base interactions energy: -224.728 where: short stacking energy: -104.315 Base-Backbone interact. energy: -0.667 local terms energy: -112.888853 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -28.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -341.690909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.690909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.690909 (E_RNA) where: Base-Base interactions energy: -231.931 where: short stacking energy: -87.282 Base-Backbone interact. energy: -0.644 local terms energy: -109.116264 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -327.478935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.478935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.478935 (E_RNA) where: Base-Base interactions energy: -215.419 where: short stacking energy: -82.495 Base-Backbone interact. energy: -0.102 local terms energy: -111.958042 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -18.549 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: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -243.720779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.720779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.720779 (E_RNA) where: Base-Base interactions energy: -158.176 where: short stacking energy: -64.528 Base-Backbone interact. energy: -1.145 local terms energy: -84.400003 where: bonds (distance) C4'-P energy: -10.026 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -11.634 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: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -114.195332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.195332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.195332 (E_RNA) where: Base-Base interactions energy: -27.696 where: short stacking energy: -26.934 Base-Backbone interact. energy: -0.284 local terms energy: -86.215753 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -2.109 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: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -122.574632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.574632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.574632 (E_RNA) where: Base-Base interactions energy: -54.650 where: short stacking energy: -36.383 Base-Backbone interact. energy: -0.748 local terms energy: -67.176501 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -6.831 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -8.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -107.718491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.718491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.718491 (E_RNA) where: Base-Base interactions energy: -35.638 where: short stacking energy: -32.641 Base-Backbone interact. energy: -0.156 local terms energy: -71.924693 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -3.384 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: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -392.600621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.600621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.600621 (E_RNA) where: Base-Base interactions energy: -273.384 where: short stacking energy: -117.428 Base-Backbone interact. energy: -0.036 local terms energy: -119.180856 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -20.508 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: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -374.590875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.590875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.590875 (E_RNA) where: Base-Base interactions energy: -247.325 where: short stacking energy: -112.202 Base-Backbone interact. energy: 0.072 local terms energy: -127.337842 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -15.066 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: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -379.362501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.362501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.362501 (E_RNA) where: Base-Base interactions energy: -253.203 where: short stacking energy: -117.174 Base-Backbone interact. energy: -0.045 local terms energy: -126.115269 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -17.865 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: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -338.868767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.868767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.868767 (E_RNA) where: Base-Base interactions energy: -231.511 where: short stacking energy: -90.632 Base-Backbone interact. energy: -0.634 local terms energy: -106.723897 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -29.610 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: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -335.908274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.908274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.908274 (E_RNA) where: Base-Base interactions energy: -235.481 where: short stacking energy: -95.285 Base-Backbone interact. energy: -0.526 local terms energy: -99.900635 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -323.629197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.629197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.629197 (E_RNA) where: Base-Base interactions energy: -221.867 where: short stacking energy: -97.081 Base-Backbone interact. energy: -0.192 local terms energy: -101.569970 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -27.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -233.643500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.643500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.643500 (E_RNA) where: Base-Base interactions energy: -133.664 where: short stacking energy: -60.983 Base-Backbone interact. energy: -0.159 local terms energy: -99.820445 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -15.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -111.459154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.459154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.459154 (E_RNA) where: Base-Base interactions energy: -32.708 where: short stacking energy: -31.994 Base-Backbone interact. energy: 2.507 local terms energy: -81.258182 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -2.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -117.038358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.038358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.038358 (E_RNA) where: Base-Base interactions energy: -53.400 where: short stacking energy: -36.269 Base-Backbone interact. energy: -1.574 local terms energy: -62.064513 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -11.424 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -3.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -107.959785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.959785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.959785 (E_RNA) where: Base-Base interactions energy: -46.971 where: short stacking energy: -39.953 Base-Backbone interact. energy: 0.361 local terms energy: -61.349801 where: bonds (distance) C4'-P energy: -11.445 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -14.317 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: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -394.081801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.081801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.081801 (E_RNA) where: Base-Base interactions energy: -263.080 where: short stacking energy: -121.138 Base-Backbone interact. energy: -0.715 local terms energy: -130.286375 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -388.705940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.705940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.705940 (E_RNA) where: Base-Base interactions energy: -269.771 where: short stacking energy: -119.244 Base-Backbone interact. energy: -0.001 local terms energy: -118.934010 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -380.803272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.803272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.803272 (E_RNA) where: Base-Base interactions energy: -261.229 where: short stacking energy: -124.352 Base-Backbone interact. energy: -0.004 local terms energy: -119.570783 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -329.556806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.556806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.556806 (E_RNA) where: Base-Base interactions energy: -220.923 where: short stacking energy: -93.557 Base-Backbone interact. energy: -0.759 local terms energy: -107.875192 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -10.240 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: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -334.551080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.551080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.551080 (E_RNA) where: Base-Base interactions energy: -228.753 where: short stacking energy: -92.413 Base-Backbone interact. energy: -0.197 local terms energy: -105.601572 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -26.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -328.702093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.702093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.702093 (E_RNA) where: Base-Base interactions energy: -215.485 where: short stacking energy: -99.508 Base-Backbone interact. energy: -0.047 local terms energy: -113.170431 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -31.127 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: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -241.710784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.710784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.710784 (E_RNA) where: Base-Base interactions energy: -151.491 where: short stacking energy: -68.028 Base-Backbone interact. energy: -0.319 local terms energy: -89.901193 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -17.137 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: 285 Temperature: 1.250000 Total energy: -117.910894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.910894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.910894 (E_RNA) where: Base-Base interactions energy: -43.942 where: short stacking energy: -40.387 Base-Backbone interact. energy: -0.336 local terms energy: -73.632407 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -10.664 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -4.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -114.408473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.408473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.408473 (E_RNA) where: Base-Base interactions energy: -42.673 where: short stacking energy: -39.974 Base-Backbone interact. energy: -0.356 local terms energy: -71.379422 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -2.523 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: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -126.975602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.975602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.975602 (E_RNA) where: Base-Base interactions energy: -58.648 where: short stacking energy: -47.416 Base-Backbone interact. energy: -0.040 local terms energy: -68.287058 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -1.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -382.568772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.568772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.568772 (E_RNA) where: Base-Base interactions energy: -254.705 where: short stacking energy: -111.548 Base-Backbone interact. energy: -0.063 local terms energy: -127.800625 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -32.092 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: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -380.437406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.437406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.437406 (E_RNA) where: Base-Base interactions energy: -259.348 where: short stacking energy: -117.702 Base-Backbone interact. energy: -0.661 local terms energy: -120.428049 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -348.735800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.735800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.735800 (E_RNA) where: Base-Base interactions energy: -231.668 where: short stacking energy: -104.836 Base-Backbone interact. energy: -0.325 local terms energy: -116.742276 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -30.964 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: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -363.762520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.762520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.762520 (E_RNA) where: Base-Base interactions energy: -246.996 where: short stacking energy: -101.145 Base-Backbone interact. energy: -0.524 local terms energy: -116.243089 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -16.435 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: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -339.347853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.347853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.347853 (E_RNA) where: Base-Base interactions energy: -227.413 where: short stacking energy: -104.633 Base-Backbone interact. energy: -0.020 local terms energy: -111.915512 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -309.223288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.223288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.223288 (E_RNA) where: Base-Base interactions energy: -204.951 where: short stacking energy: -87.540 Base-Backbone interact. energy: -0.570 local terms energy: -103.702012 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -25.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -140.272972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.272972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.272972 (E_RNA) where: Base-Base interactions energy: -59.667 where: short stacking energy: -49.416 Base-Backbone interact. energy: -0.071 local terms energy: -80.534686 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -13.477 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: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -230.811950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.811950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.811950 (E_RNA) where: Base-Base interactions energy: -143.211 where: short stacking energy: -65.009 Base-Backbone interact. energy: -0.120 local terms energy: -87.480702 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -109.132338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.132338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.132338 (E_RNA) where: Base-Base interactions energy: -41.332 where: short stacking energy: -26.148 Base-Backbone interact. energy: -1.744 local terms energy: -66.055575 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -6.999 tors. eta vs tors. theta energy: 2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -111.393796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.393796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.393796 (E_RNA) where: Base-Base interactions energy: -35.963 where: short stacking energy: -35.963 Base-Backbone interact. energy: -0.331 local terms energy: -75.099599 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -5.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -391.211256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.211256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.211256 (E_RNA) where: Base-Base interactions energy: -271.009 where: short stacking energy: -124.470 Base-Backbone interact. energy: -2.245 local terms energy: -117.956922 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -389.077861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.077861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.077861 (E_RNA) where: Base-Base interactions energy: -257.986 where: short stacking energy: -108.474 Base-Backbone interact. energy: -0.576 local terms energy: -130.515933 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -18.297 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: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -337.706019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.706019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.706019 (E_RNA) where: Base-Base interactions energy: -224.776 where: short stacking energy: -97.010 Base-Backbone interact. energy: -0.519 local terms energy: -112.410981 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -31.057 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: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -362.613116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.613116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.613116 (E_RNA) where: Base-Base interactions energy: -239.874 where: short stacking energy: -108.836 Base-Backbone interact. energy: -0.518 local terms energy: -122.220732 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -338.314129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.314129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.314129 (E_RNA) where: Base-Base interactions energy: -229.327 where: short stacking energy: -89.426 Base-Backbone interact. energy: -0.021 local terms energy: -108.965662 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -303.316315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.316315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.316315 (E_RNA) where: Base-Base interactions energy: -207.826 where: short stacking energy: -83.683 Base-Backbone interact. energy: -0.052 local terms energy: -95.438551 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -25.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -123.768202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.768202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.768202 (E_RNA) where: Base-Base interactions energy: -40.465 where: short stacking energy: -38.785 Base-Backbone interact. energy: -0.355 local terms energy: -82.948418 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -18.461 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: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -129.682933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.682933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.682933 (E_RNA) where: Base-Base interactions energy: -55.740 where: short stacking energy: -55.740 Base-Backbone interact. energy: 0.767 local terms energy: -74.709539 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -7.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -225.782683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.782683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.782683 (E_RNA) where: Base-Base interactions energy: -136.566 where: short stacking energy: -58.930 Base-Backbone interact. energy: -0.606 local terms energy: -88.610949 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -125.003496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.003496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.003496 (E_RNA) where: Base-Base interactions energy: -44.619 where: short stacking energy: -44.619 Base-Backbone interact. energy: 0.068 local terms energy: -80.452763 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -3.802 tors. eta vs tors. theta energy: -12.487 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: 288 Temperature: 0.900000 Total energy: -384.011378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.011378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.011378 (E_RNA) where: Base-Base interactions energy: -257.266 where: short stacking energy: -119.147 Base-Backbone interact. energy: -0.198 local terms energy: -126.547402 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -35.777 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: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -395.335407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.335407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.335407 (E_RNA) where: Base-Base interactions energy: -274.234 where: short stacking energy: -122.940 Base-Backbone interact. energy: -0.070 local terms energy: -121.031713 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -357.685732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.685732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.685732 (E_RNA) where: Base-Base interactions energy: -245.343 where: short stacking energy: -113.224 Base-Backbone interact. energy: -0.103 local terms energy: -112.239807 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -30.468 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: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -356.431805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.431805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.431805 (E_RNA) where: Base-Base interactions energy: -237.923 where: short stacking energy: -107.090 Base-Backbone interact. energy: -0.004 local terms energy: -118.505589 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -303.951798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.951798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.951798 (E_RNA) where: Base-Base interactions energy: -216.043 where: short stacking energy: -80.546 Base-Backbone interact. energy: -0.261 local terms energy: -87.647622 where: bonds (distance) C4'-P energy: -11.049 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -18.448 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: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -315.477642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.477642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.477642 (E_RNA) where: Base-Base interactions energy: -215.642 where: short stacking energy: -87.372 Base-Backbone interact. energy: -0.869 local terms energy: -98.966063 where: bonds (distance) C4'-P energy: -7.149 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -26.332 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: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -119.738460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.738460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.738460 (E_RNA) where: Base-Base interactions energy: -47.435 where: short stacking energy: -44.862 Base-Backbone interact. energy: -0.444 local terms energy: -71.859455 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: -1.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -118.363295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.363295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.363295 (E_RNA) where: Base-Base interactions energy: -42.787 where: short stacking energy: -39.399 Base-Backbone interact. energy: -0.790 local terms energy: -74.787019 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -5.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -114.132716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.132716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.132716 (E_RNA) where: Base-Base interactions energy: -45.036 where: short stacking energy: -24.301 Base-Backbone interact. energy: -0.549 local terms energy: -68.547663 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: 2.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -197.915046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.915046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.915046 (E_RNA) where: Base-Base interactions energy: -117.453 where: short stacking energy: -52.000 Base-Backbone interact. energy: -0.723 local terms energy: -79.738703 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -2.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -392.161763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.161763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.161763 (E_RNA) where: Base-Base interactions energy: -265.738 where: short stacking energy: -118.721 Base-Backbone interact. energy: -0.728 local terms energy: -125.695941 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -387.663429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.663429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.663429 (E_RNA) where: Base-Base interactions energy: -257.761 where: short stacking energy: -118.187 Base-Backbone interact. energy: -0.002 local terms energy: -129.900346 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -368.467868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.467868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.467868 (E_RNA) where: Base-Base interactions energy: -258.841 where: short stacking energy: -108.286 Base-Backbone interact. energy: -0.109 local terms energy: -109.518283 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -30.887 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: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -316.378303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.378303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.378303 (E_RNA) where: Base-Base interactions energy: -206.689 where: short stacking energy: -91.746 Base-Backbone interact. energy: 0.815 local terms energy: -110.504847 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -359.315192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.315192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.315192 (E_RNA) where: Base-Base interactions energy: -246.757 where: short stacking energy: -107.083 Base-Backbone interact. energy: 0.253 local terms energy: -112.811414 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -318.769340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.769340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.769340 (E_RNA) where: Base-Base interactions energy: -215.227 where: short stacking energy: -90.540 Base-Backbone interact. energy: -0.227 local terms energy: -103.316007 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -121.848857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.848857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.848857 (E_RNA) where: Base-Base interactions energy: -35.998 where: short stacking energy: -32.175 Base-Backbone interact. energy: -1.088 local terms energy: -84.762585 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -3.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -116.581275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.581275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.581275 (E_RNA) where: Base-Base interactions energy: -38.702 where: short stacking energy: -32.241 Base-Backbone interact. energy: 1.185 local terms energy: -79.064283 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -6.974 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: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -123.613592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.613592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.613592 (E_RNA) where: Base-Base interactions energy: -57.785 where: short stacking energy: -42.761 Base-Backbone interact. energy: -0.206 local terms energy: -65.622283 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: 1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -196.537477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.537477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.537477 (E_RNA) where: Base-Base interactions energy: -128.983 where: short stacking energy: -60.543 Base-Backbone interact. energy: -0.225 local terms energy: -67.328854 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -4.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -394.451764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.451764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.451764 (E_RNA) where: Base-Base interactions energy: -267.869 where: short stacking energy: -121.385 Base-Backbone interact. energy: -0.307 local terms energy: -126.276283 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -385.448311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.448311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.448311 (E_RNA) where: Base-Base interactions energy: -256.501 where: short stacking energy: -118.465 Base-Backbone interact. energy: -0.027 local terms energy: -128.919956 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -359.267464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.267464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.267464 (E_RNA) where: Base-Base interactions energy: -249.317 where: short stacking energy: -112.222 Base-Backbone interact. energy: -0.151 local terms energy: -109.799131 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -333.784951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.784951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.784951 (E_RNA) where: Base-Base interactions energy: -226.892 where: short stacking energy: -92.765 Base-Backbone interact. energy: -0.256 local terms energy: -106.636958 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -363.574519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.574519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.574519 (E_RNA) where: Base-Base interactions energy: -247.470 where: short stacking energy: -108.297 Base-Backbone interact. energy: -0.012 local terms energy: -116.092572 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -17.336 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: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -333.912856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.912856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.912856 (E_RNA) where: Base-Base interactions energy: -219.039 where: short stacking energy: -99.617 Base-Backbone interact. energy: -0.121 local terms energy: -114.752022 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -28.427 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: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -138.628150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.628150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.628150 (E_RNA) where: Base-Base interactions energy: -62.688 where: short stacking energy: -47.154 Base-Backbone interact. energy: -0.188 local terms energy: -75.752233 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -10.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -121.331163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.331163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.331163 (E_RNA) where: Base-Base interactions energy: -43.799 where: short stacking energy: -41.401 Base-Backbone interact. energy: -0.521 local terms energy: -77.011151 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -10.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -200.245735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.245735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.245735 (E_RNA) where: Base-Base interactions energy: -118.943 where: short stacking energy: -55.863 Base-Backbone interact. energy: -0.321 local terms energy: -80.981217 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -12.372 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: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -103.320200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.320200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.320200 (E_RNA) where: Base-Base interactions energy: -32.293 where: short stacking energy: -30.564 Base-Backbone interact. energy: -0.345 local terms energy: -70.682508 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -3.023 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: 291 Temperature: 0.900000 Total energy: -394.123982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.123982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.123982 (E_RNA) where: Base-Base interactions energy: -265.930 where: short stacking energy: -126.021 Base-Backbone interact. energy: -0.091 local terms energy: -128.102352 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -370.697350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.697350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.697350 (E_RNA) where: Base-Base interactions energy: -251.888 where: short stacking energy: -105.985 Base-Backbone interact. energy: -0.394 local terms energy: -118.414666 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -16.209 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: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -366.110278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.110278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.110278 (E_RNA) where: Base-Base interactions energy: -250.227 where: short stacking energy: -104.327 Base-Backbone interact. energy: 0.725 local terms energy: -116.608460 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -378.366951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.366951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.366951 (E_RNA) where: Base-Base interactions energy: -259.266 where: short stacking energy: -108.056 Base-Backbone interact. energy: -0.649 local terms energy: -118.451915 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -330.548227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.548227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.548227 (E_RNA) where: Base-Base interactions energy: -232.707 where: short stacking energy: -94.000 Base-Backbone interact. energy: -0.570 local terms energy: -97.271231 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -25.878 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: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -327.605512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.605512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.605512 (E_RNA) where: Base-Base interactions energy: -228.523 where: short stacking energy: -98.409 Base-Backbone interact. energy: -0.039 local terms energy: -99.043349 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -11.945 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -121.270239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.270239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.270239 (E_RNA) where: Base-Base interactions energy: -42.587 where: short stacking energy: -38.176 Base-Backbone interact. energy: -0.954 local terms energy: -77.729918 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: 0.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -271.424576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.424576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.424576 (E_RNA) where: Base-Base interactions energy: -179.882 where: short stacking energy: -72.742 Base-Backbone interact. energy: -0.261 local terms energy: -91.282159 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -130.534179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.534179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.534179 (E_RNA) where: Base-Base interactions energy: -56.298 where: short stacking energy: -33.851 Base-Backbone interact. energy: -0.438 local terms energy: -73.798666 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: 1.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -118.507468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.507468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.507468 (E_RNA) where: Base-Base interactions energy: -38.790 where: short stacking energy: -33.556 Base-Backbone interact. energy: -0.074 local terms energy: -79.643548 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -11.233 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: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -396.758174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.758174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.758174 (E_RNA) where: Base-Base interactions energy: -266.317 where: short stacking energy: -119.504 Base-Backbone interact. energy: -1.202 local terms energy: -129.239586 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -366.998576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.998576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.998576 (E_RNA) where: Base-Base interactions energy: -259.410 where: short stacking energy: -108.710 Base-Backbone interact. energy: -0.019 local terms energy: -107.569389 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -30.468 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: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -380.390141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.390141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.390141 (E_RNA) where: Base-Base interactions energy: -261.468 where: short stacking energy: -113.459 Base-Backbone interact. energy: 0.197 local terms energy: -119.119436 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -363.208504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.208504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.208504 (E_RNA) where: Base-Base interactions energy: -243.974 where: short stacking energy: -107.284 Base-Backbone interact. energy: -0.015 local terms energy: -119.219682 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -325.893466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.893466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.893466 (E_RNA) where: Base-Base interactions energy: -222.274 where: short stacking energy: -96.018 Base-Backbone interact. energy: 0.293 local terms energy: -103.911970 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -24.545 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: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -312.996100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.996100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.996100 (E_RNA) where: Base-Base interactions energy: -210.894 where: short stacking energy: -86.752 Base-Backbone interact. energy: -0.929 local terms energy: -101.173817 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -12.462 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: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -295.908064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.908064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.908064 (E_RNA) where: Base-Base interactions energy: -191.123 where: short stacking energy: -89.979 Base-Backbone interact. energy: 0.115 local terms energy: -104.900379 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -112.472721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.472721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.472721 (E_RNA) where: Base-Base interactions energy: -29.514 where: short stacking energy: -29.514 Base-Backbone interact. energy: -0.070 local terms energy: -82.888460 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -4.694 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: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -119.396389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.396389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.396389 (E_RNA) where: Base-Base interactions energy: -35.997 where: short stacking energy: -31.603 Base-Backbone interact. energy: -1.235 local terms energy: -82.164616 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -2.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -120.428053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.428053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.428053 (E_RNA) where: Base-Base interactions energy: -51.174 where: short stacking energy: -37.190 Base-Backbone interact. energy: 2.896 local terms energy: -72.149618 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -9.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -394.072892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.072892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.072892 (E_RNA) where: Base-Base interactions energy: -264.734 where: short stacking energy: -116.315 Base-Backbone interact. energy: -0.217 local terms energy: -129.121201 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -384.496999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.496999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.496999 (E_RNA) where: Base-Base interactions energy: -262.974 where: short stacking energy: -113.720 Base-Backbone interact. energy: -0.575 local terms energy: -120.948262 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -13.131 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: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -353.990297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.990297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.990297 (E_RNA) where: Base-Base interactions energy: -243.402 where: short stacking energy: -107.716 Base-Backbone interact. energy: -0.121 local terms energy: -110.467712 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -373.373990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.373990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.373990 (E_RNA) where: Base-Base interactions energy: -250.992 where: short stacking energy: -114.596 Base-Backbone interact. energy: -0.398 local terms energy: -121.983861 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -354.044363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.044363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.044363 (E_RNA) where: Base-Base interactions energy: -241.075 where: short stacking energy: -100.537 Base-Backbone interact. energy: -0.162 local terms energy: -112.807826 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -28.841 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: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -330.153002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.153002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.153002 (E_RNA) where: Base-Base interactions energy: -224.921 where: short stacking energy: -96.264 Base-Backbone interact. energy: -0.010 local terms energy: -105.221985 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -28.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -258.089265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.089265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.089265 (E_RNA) where: Base-Base interactions energy: -160.351 where: short stacking energy: -80.456 Base-Backbone interact. energy: -0.132 local terms energy: -97.606912 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -23.209 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: 293 Temperature: 1.250000 Total energy: -117.137017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.137017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.137017 (E_RNA) where: Base-Base interactions energy: -36.741 where: short stacking energy: -36.965 Base-Backbone interact. energy: 0.118 local terms energy: -80.514023 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -2.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -111.770557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.770557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.770557 (E_RNA) where: Base-Base interactions energy: -44.595 where: short stacking energy: -28.727 Base-Backbone interact. energy: 0.261 local terms energy: -67.436011 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: 0.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -130.739480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.739480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.739480 (E_RNA) where: Base-Base interactions energy: -45.252 where: short stacking energy: -39.611 Base-Backbone interact. energy: 0.030 local terms energy: -85.516831 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -5.361 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: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -389.612219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.612219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.612219 (E_RNA) where: Base-Base interactions energy: -256.604 where: short stacking energy: -118.597 Base-Backbone interact. energy: -1.188 local terms energy: -131.820282 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -379.852111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.852111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.852111 (E_RNA) where: Base-Base interactions energy: -255.473 where: short stacking energy: -113.588 Base-Backbone interact. energy: 0.052 local terms energy: -124.431232 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -17.778 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: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -376.518682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.518682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.518682 (E_RNA) where: Base-Base interactions energy: -247.887 where: short stacking energy: -104.011 Base-Backbone interact. energy: -0.006 local terms energy: -128.625348 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -347.244240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.244240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.244240 (E_RNA) where: Base-Base interactions energy: -227.975 where: short stacking energy: -94.886 Base-Backbone interact. energy: -0.250 local terms energy: -119.019320 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -347.414033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.414033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.414033 (E_RNA) where: Base-Base interactions energy: -244.711 where: short stacking energy: -92.528 Base-Backbone interact. energy: -0.967 local terms energy: -101.736748 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -27.889 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: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -320.518327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.518327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.518327 (E_RNA) where: Base-Base interactions energy: -227.204 where: short stacking energy: -93.584 Base-Backbone interact. energy: -0.930 local terms energy: -92.383882 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -20.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -254.943130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.943130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.943130 (E_RNA) where: Base-Base interactions energy: -167.364 where: short stacking energy: -66.198 Base-Backbone interact. energy: -0.361 local terms energy: -87.218100 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -131.480314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.480314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.480314 (E_RNA) where: Base-Base interactions energy: -58.912 where: short stacking energy: -42.822 Base-Backbone interact. energy: 0.115 local terms energy: -72.683783 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -6.617 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: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -114.466043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.466043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.466043 (E_RNA) where: Base-Base interactions energy: -39.404 where: short stacking energy: -38.280 Base-Backbone interact. energy: -0.247 local terms energy: -74.815628 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -10.160 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: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -110.026700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.026700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.026700 (E_RNA) where: Base-Base interactions energy: -46.196 where: short stacking energy: -35.288 Base-Backbone interact. energy: 0.986 local terms energy: -64.817552 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -9.189 flat angles P-C4'-P energy: -4.587 tors. eta vs tors. theta energy: -8.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -396.267443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.267443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.267443 (E_RNA) where: Base-Base interactions energy: -265.807 where: short stacking energy: -122.983 Base-Backbone interact. energy: -0.763 local terms energy: -129.697305 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -391.734092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.734092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.734092 (E_RNA) where: Base-Base interactions energy: -267.739 where: short stacking energy: -119.187 Base-Backbone interact. energy: -0.338 local terms energy: -123.656234 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -360.777846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.777846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.777846 (E_RNA) where: Base-Base interactions energy: -246.607 where: short stacking energy: -103.222 Base-Backbone interact. energy: -0.850 local terms energy: -113.320820 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -347.235103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.235103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.235103 (E_RNA) where: Base-Base interactions energy: -243.982 where: short stacking energy: -100.179 Base-Backbone interact. energy: -0.137 local terms energy: -103.116736 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -25.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -335.372085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.372085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.372085 (E_RNA) where: Base-Base interactions energy: -228.982 where: short stacking energy: -104.816 Base-Backbone interact. energy: -0.635 local terms energy: -105.755487 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -315.276182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.276182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.276182 (E_RNA) where: Base-Base interactions energy: -210.393 where: short stacking energy: -81.698 Base-Backbone interact. energy: -0.301 local terms energy: -104.582734 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -22.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -213.351801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.351801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.351801 (E_RNA) where: Base-Base interactions energy: -140.366 where: short stacking energy: -55.687 Base-Backbone interact. energy: 0.318 local terms energy: -73.303746 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -8.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -114.496029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.496029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.496029 (E_RNA) where: Base-Base interactions energy: -57.000 where: short stacking energy: -43.714 Base-Backbone interact. energy: 0.424 local terms energy: -57.919839 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -10.205 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -7.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -126.018099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.018099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.018099 (E_RNA) where: Base-Base interactions energy: -53.406 where: short stacking energy: -45.236 Base-Backbone interact. energy: -0.128 local terms energy: -72.483843 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -105.263316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.263316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.263316 (E_RNA) where: Base-Base interactions energy: -40.210 where: short stacking energy: -40.210 Base-Backbone interact. energy: -0.364 local terms energy: -64.689534 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: 0.117 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: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -386.647600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.647600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.647600 (E_RNA) where: Base-Base interactions energy: -260.257 where: short stacking energy: -113.904 Base-Backbone interact. energy: -0.307 local terms energy: -126.083478 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -386.569773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.569773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.569773 (E_RNA) where: Base-Base interactions energy: -261.095 where: short stacking energy: -115.331 Base-Backbone interact. energy: -0.124 local terms energy: -125.350572 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -378.008493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.008493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.008493 (E_RNA) where: Base-Base interactions energy: -259.227 where: short stacking energy: -110.286 Base-Backbone interact. energy: -1.916 local terms energy: -116.864954 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -34.726 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: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -334.149208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.149208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.149208 (E_RNA) where: Base-Base interactions energy: -235.943 where: short stacking energy: -90.583 Base-Backbone interact. energy: -0.367 local terms energy: -97.839337 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -25.597 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: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -327.041605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.041605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.041605 (E_RNA) where: Base-Base interactions energy: -213.104 where: short stacking energy: -94.067 Base-Backbone interact. energy: 0.711 local terms energy: -114.648558 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -331.882659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.882659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.882659 (E_RNA) where: Base-Base interactions energy: -228.909 where: short stacking energy: -90.671 Base-Backbone interact. energy: -0.730 local terms energy: -102.243218 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -19.215 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -203.666310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.666310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.666310 (E_RNA) where: Base-Base interactions energy: -128.295 where: short stacking energy: -63.136 Base-Backbone interact. energy: -0.037 local terms energy: -75.334160 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -6.855 tors. eta vs tors. theta energy: -14.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -122.970317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.970317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.970317 (E_RNA) where: Base-Base interactions energy: -38.386 where: short stacking energy: -37.178 Base-Backbone interact. energy: -0.118 local terms energy: -84.467133 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -8.224 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: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -141.237801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.237801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.237801 (E_RNA) where: Base-Base interactions energy: -52.969 where: short stacking energy: -41.425 Base-Backbone interact. energy: -0.572 local terms energy: -87.697200 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -8.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -101.662856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.662856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.662856 (E_RNA) where: Base-Base interactions energy: -31.278 where: short stacking energy: -30.136 Base-Backbone interact. energy: 0.171 local terms energy: -70.554909 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: 0.559 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: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -392.979712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.979712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.979712 (E_RNA) where: Base-Base interactions energy: -265.158 where: short stacking energy: -114.243 Base-Backbone interact. energy: -1.443 local terms energy: -126.378123 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -17.713 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: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -381.421868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.421868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.421868 (E_RNA) where: Base-Base interactions energy: -257.412 where: short stacking energy: -116.983 Base-Backbone interact. energy: -1.111 local terms energy: -122.898318 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -15.161 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: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -388.153138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.153138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.153138 (E_RNA) where: Base-Base interactions energy: -266.226 where: short stacking energy: -117.489 Base-Backbone interact. energy: -0.002 local terms energy: -121.924246 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -16.491 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: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -333.849232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.849232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.849232 (E_RNA) where: Base-Base interactions energy: -228.189 where: short stacking energy: -82.664 Base-Backbone interact. energy: 1.888 local terms energy: -107.547720 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -23.443 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: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -345.811518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.811518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.811518 (E_RNA) where: Base-Base interactions energy: -230.027 where: short stacking energy: -102.232 Base-Backbone interact. energy: -0.061 local terms energy: -115.723062 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -28.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -328.239359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.239359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.239359 (E_RNA) where: Base-Base interactions energy: -221.741 where: short stacking energy: -99.748 Base-Backbone interact. energy: -0.056 local terms energy: -106.442259 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -26.769 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: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -201.374246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.374246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.374246 (E_RNA) where: Base-Base interactions energy: -116.491 where: short stacking energy: -55.046 Base-Backbone interact. energy: -0.652 local terms energy: -84.230676 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -15.220 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: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -138.683217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.683217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.683217 (E_RNA) where: Base-Base interactions energy: -55.440 where: short stacking energy: -38.318 Base-Backbone interact. energy: -0.885 local terms energy: -82.358109 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -6.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -114.133352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.133352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.133352 (E_RNA) where: Base-Base interactions energy: -42.096 where: short stacking energy: -41.288 Base-Backbone interact. energy: -0.173 local terms energy: -71.864805 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -106.015495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.015495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.015495 (E_RNA) where: Base-Base interactions energy: -34.836 where: short stacking energy: -32.647 Base-Backbone interact. energy: -0.046 local terms energy: -71.133311 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -4.197 tors. eta vs tors. theta energy: -9.484 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: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -388.080688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.080688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.080688 (E_RNA) where: Base-Base interactions energy: -256.321 where: short stacking energy: -116.742 Base-Backbone interact. energy: -0.601 local terms energy: -131.159411 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -393.444673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.444673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.444673 (E_RNA) where: Base-Base interactions energy: -262.073 where: short stacking energy: -122.304 Base-Backbone interact. energy: -0.589 local terms energy: -130.782703 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -384.119218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.119218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.119218 (E_RNA) where: Base-Base interactions energy: -263.380 where: short stacking energy: -117.985 Base-Backbone interact. energy: -0.005 local terms energy: -120.734168 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -18.340 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: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -343.541832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.541832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.541832 (E_RNA) where: Base-Base interactions energy: -228.259 where: short stacking energy: -87.243 Base-Backbone interact. energy: -0.024 local terms energy: -115.259134 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -346.437830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.437830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.437830 (E_RNA) where: Base-Base interactions energy: -240.873 where: short stacking energy: -98.667 Base-Backbone interact. energy: -0.032 local terms energy: -105.531865 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -26.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -321.001744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.001744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.001744 (E_RNA) where: Base-Base interactions energy: -211.987 where: short stacking energy: -96.819 Base-Backbone interact. energy: -1.340 local terms energy: -107.675259 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -17.926 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: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -228.446175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.446175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.446175 (E_RNA) where: Base-Base interactions energy: -136.264 where: short stacking energy: -62.363 Base-Backbone interact. energy: -0.192 local terms energy: -91.989398 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -116.698458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.698458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.698458 (E_RNA) where: Base-Base interactions energy: -37.298 where: short stacking energy: -37.298 Base-Backbone interact. energy: -0.171 local terms energy: -79.229491 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -16.014 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: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -117.961875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.961875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.961875 (E_RNA) where: Base-Base interactions energy: -52.223 where: short stacking energy: -29.574 Base-Backbone interact. energy: -1.061 local terms energy: -64.678020 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: 2.375 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: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -123.138678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.138678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.138678 (E_RNA) where: Base-Base interactions energy: -41.707 where: short stacking energy: -40.527 Base-Backbone interact. energy: -0.066 local terms energy: -81.365491 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -4.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -384.729015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.729015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.729015 (E_RNA) where: Base-Base interactions energy: -258.392 where: short stacking energy: -118.558 Base-Backbone interact. energy: -0.047 local terms energy: -126.289568 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -391.828136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.828136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.828136 (E_RNA) where: Base-Base interactions energy: -266.433 where: short stacking energy: -120.407 Base-Backbone interact. energy: 0.053 local terms energy: -125.448601 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -36.560 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: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -391.658409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.658409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.658409 (E_RNA) where: Base-Base interactions energy: -260.762 where: short stacking energy: -120.561 Base-Backbone interact. energy: -1.988 local terms energy: -128.908608 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -335.988079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.988079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.988079 (E_RNA) where: Base-Base interactions energy: -232.147 where: short stacking energy: -88.265 Base-Backbone interact. energy: -0.082 local terms energy: -103.759458 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -312.293340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.293340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.293340 (E_RNA) where: Base-Base interactions energy: -210.610 where: short stacking energy: -81.173 Base-Backbone interact. energy: -0.837 local terms energy: -100.846628 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -22.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -317.657759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.657759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.657759 (E_RNA) where: Base-Base interactions energy: -211.192 where: short stacking energy: -86.553 Base-Backbone interact. energy: -0.059 local terms energy: -106.405954 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -24.285 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: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -239.043309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.043309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.043309 (E_RNA) where: Base-Base interactions energy: -163.886 where: short stacking energy: -60.748 Base-Backbone interact. energy: -1.216 local terms energy: -73.941903 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -8.685 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: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -131.606158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.606158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.606158 (E_RNA) where: Base-Base interactions energy: -56.327 where: short stacking energy: -31.819 Base-Backbone interact. energy: -0.272 local terms energy: -75.007092 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: 0.872 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: 299 Temperature: 1.300000 Total energy: -119.177713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.177713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.177713 (E_RNA) where: Base-Base interactions energy: -44.683 where: short stacking energy: -37.835 Base-Backbone interact. energy: -0.013 local terms energy: -74.481300 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -8.898 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: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -107.613577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.613577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.613577 (E_RNA) where: Base-Base interactions energy: -51.365 where: short stacking energy: -39.611 Base-Backbone interact. energy: -0.269 local terms energy: -55.979923 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: 0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -389.382526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.382526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.382526 (E_RNA) where: Base-Base interactions energy: -265.558 where: short stacking energy: -113.743 Base-Backbone interact. energy: -0.633 local terms energy: -123.192168 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -380.476306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.476306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.476306 (E_RNA) where: Base-Base interactions energy: -255.400 where: short stacking energy: -109.476 Base-Backbone interact. energy: -0.099 local terms energy: -124.976736 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -36.815 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: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -381.279820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.279820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.279820 (E_RNA) where: Base-Base interactions energy: -261.489 where: short stacking energy: -121.552 Base-Backbone interact. energy: -0.119 local terms energy: -119.671739 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -343.044823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.044823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.044823 (E_RNA) where: Base-Base interactions energy: -225.363 where: short stacking energy: -99.701 Base-Backbone interact. energy: -0.220 local terms energy: -117.462091 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -336.918081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.918081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.918081 (E_RNA) where: Base-Base interactions energy: -223.791 where: short stacking energy: -94.567 Base-Backbone interact. energy: -0.087 local terms energy: -113.039769 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -26.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -310.313431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.313431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.313431 (E_RNA) where: Base-Base interactions energy: -216.185 where: short stacking energy: -93.828 Base-Backbone interact. energy: -1.459 local terms energy: -92.669682 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -243.383941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.383941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.383941 (E_RNA) where: Base-Base interactions energy: -144.558 where: short stacking energy: -66.335 Base-Backbone interact. energy: -0.707 local terms energy: -98.118885 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -15.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -116.106711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.106711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.106711 (E_RNA) where: Base-Base interactions energy: -49.766 where: short stacking energy: -39.320 Base-Backbone interact. energy: -0.437 local terms energy: -65.903448 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -11.868 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -121.411548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.411548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.411548 (E_RNA) where: Base-Base interactions energy: -47.688 where: short stacking energy: -27.745 Base-Backbone interact. energy: -0.359 local terms energy: -73.364029 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -0.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -116.224439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.224439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.224439 (E_RNA) where: Base-Base interactions energy: -45.811 where: short stacking energy: -43.528 Base-Backbone interact. energy: -0.274 local terms energy: -70.139408 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -11.680 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -6.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -388.215849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.215849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.215849 (E_RNA) where: Base-Base interactions energy: -269.488 where: short stacking energy: -114.225 Base-Backbone interact. energy: -0.339 local terms energy: -118.388422 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -384.903746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.903746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.903746 (E_RNA) where: Base-Base interactions energy: -260.552 where: short stacking energy: -117.675 Base-Backbone interact. energy: -0.039 local terms energy: -124.312943 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -383.181405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.181405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.181405 (E_RNA) where: Base-Base interactions energy: -261.075 where: short stacking energy: -118.256 Base-Backbone interact. energy: -0.476 local terms energy: -121.631093 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -358.573248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.573248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.573248 (E_RNA) where: Base-Base interactions energy: -237.338 where: short stacking energy: -104.368 Base-Backbone interact. energy: -0.003 local terms energy: -121.232636 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -32.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -349.169487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.169487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.169487 (E_RNA) where: Base-Base interactions energy: -240.642 where: short stacking energy: -99.386 Base-Backbone interact. energy: -0.157 local terms energy: -108.370550 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -27.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -341.803756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.803756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.803756 (E_RNA) where: Base-Base interactions energy: -236.357 where: short stacking energy: -107.407 Base-Backbone interact. energy: -0.285 local terms energy: -105.161644 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -235.901224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.901224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.901224 (E_RNA) where: Base-Base interactions energy: -152.573 where: short stacking energy: -68.482 Base-Backbone interact. energy: 1.130 local terms energy: -84.458098 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -126.315020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.315020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.315020 (E_RNA) where: Base-Base interactions energy: -51.559 where: short stacking energy: -43.209 Base-Backbone interact. energy: 1.388 local terms energy: -76.143950 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -6.954 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: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -115.286264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.286264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.286264 (E_RNA) where: Base-Base interactions energy: -40.035 where: short stacking energy: -34.064 Base-Backbone interact. energy: -0.278 local terms energy: -74.973140 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -1.680 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: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -105.909022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.909022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.909022 (E_RNA) where: Base-Base interactions energy: -49.503 where: short stacking energy: -47.532 Base-Backbone interact. energy: 0.642 local terms energy: -57.048047 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -11.439 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -0.361 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -388.795953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.795953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.795953 (E_RNA) where: Base-Base interactions energy: -266.717 where: short stacking energy: -126.607 Base-Backbone interact. energy: -0.313 local terms energy: -121.765356 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -393.048226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.048226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.048226 (E_RNA) where: Base-Base interactions energy: -269.376 where: short stacking energy: -123.305 Base-Backbone interact. energy: -0.489 local terms energy: -123.183029 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -39.855 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: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -356.150128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.150128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.150128 (E_RNA) where: Base-Base interactions energy: -237.273 where: short stacking energy: -95.126 Base-Backbone interact. energy: -0.014 local terms energy: -118.862901 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -31.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -375.279959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.279959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.279959 (E_RNA) where: Base-Base interactions energy: -248.571 where: short stacking energy: -109.839 Base-Backbone interact. energy: -0.130 local terms energy: -126.579027 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -329.058599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.058599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.058599 (E_RNA) where: Base-Base interactions energy: -213.074 where: short stacking energy: -91.309 Base-Backbone interact. energy: -0.146 local terms energy: -115.839441 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -323.507591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.507591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.507591 (E_RNA) where: Base-Base interactions energy: -221.103 where: short stacking energy: -89.577 Base-Backbone interact. energy: 0.736 local terms energy: -103.140221 where: bonds (distance) C4'-P energy: -9.535 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -242.569863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.569863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.569863 (E_RNA) where: Base-Base interactions energy: -145.278 where: short stacking energy: -65.178 Base-Backbone interact. energy: -0.087 local terms energy: -97.205561 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -16.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -125.009818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.009818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.009818 (E_RNA) where: Base-Base interactions energy: -45.304 where: short stacking energy: -35.200 Base-Backbone interact. energy: 1.710 local terms energy: -81.415796 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -16.028 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: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -120.641050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.641050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.641050 (E_RNA) where: Base-Base interactions energy: -44.476 where: short stacking energy: -39.999 Base-Backbone interact. energy: -0.031 local terms energy: -76.133650 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -4.718 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: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -117.650830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.650830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.650830 (E_RNA) where: Base-Base interactions energy: -45.656 where: short stacking energy: -40.857 Base-Backbone interact. energy: -0.283 local terms energy: -71.712303 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -4.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -391.769075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.769075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.769075 (E_RNA) where: Base-Base interactions energy: -261.554 where: short stacking energy: -120.290 Base-Backbone interact. energy: -0.014 local terms energy: -130.201452 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -386.130234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.130234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.130234 (E_RNA) where: Base-Base interactions energy: -260.926 where: short stacking energy: -114.743 Base-Backbone interact. energy: -0.026 local terms energy: -125.178284 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -36.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -349.949192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.949192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.949192 (E_RNA) where: Base-Base interactions energy: -235.418 where: short stacking energy: -94.302 Base-Backbone interact. energy: -0.226 local terms energy: -114.305040 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -369.141109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.141109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.141109 (E_RNA) where: Base-Base interactions energy: -246.662 where: short stacking energy: -109.183 Base-Backbone interact. energy: -0.246 local terms energy: -122.232698 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -319.297994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.297994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.297994 (E_RNA) where: Base-Base interactions energy: -214.782 where: short stacking energy: -92.512 Base-Backbone interact. energy: -0.504 local terms energy: -104.011888 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -317.310482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.310482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.310482 (E_RNA) where: Base-Base interactions energy: -206.801 where: short stacking energy: -94.974 Base-Backbone interact. energy: -0.440 local terms energy: -110.069700 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -28.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -301.080540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.080540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.080540 (E_RNA) where: Base-Base interactions energy: -205.660 where: short stacking energy: -88.752 Base-Backbone interact. energy: 0.400 local terms energy: -95.820752 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -123.099228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.099228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.099228 (E_RNA) where: Base-Base interactions energy: -48.618 where: short stacking energy: -34.489 Base-Backbone interact. energy: -0.346 local terms energy: -74.135940 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: 0.356 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: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -105.098377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.098377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.098377 (E_RNA) where: Base-Base interactions energy: -35.808 where: short stacking energy: -32.119 Base-Backbone interact. energy: -0.495 local terms energy: -68.795192 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -0.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -112.302131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.302131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.302131 (E_RNA) where: Base-Base interactions energy: -46.066 where: short stacking energy: -46.066 Base-Backbone interact. energy: -0.223 local terms energy: -66.013276 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -8.104 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: 0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -393.270206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.270206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.270206 (E_RNA) where: Base-Base interactions energy: -265.965 where: short stacking energy: -124.711 Base-Backbone interact. energy: -0.004 local terms energy: -127.301580 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -388.787359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.787359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.787359 (E_RNA) where: Base-Base interactions energy: -264.160 where: short stacking energy: -120.216 Base-Backbone interact. energy: -0.286 local terms energy: -124.341205 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -36.309 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: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -386.434032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.434032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.434032 (E_RNA) where: Base-Base interactions energy: -258.662 where: short stacking energy: -120.994 Base-Backbone interact. energy: -0.048 local terms energy: -127.723633 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -337.398785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.398785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.398785 (E_RNA) where: Base-Base interactions energy: -233.467 where: short stacking energy: -83.488 Base-Backbone interact. energy: -0.610 local terms energy: -103.321165 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -315.684907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.684907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.684907 (E_RNA) where: Base-Base interactions energy: -212.979 where: short stacking energy: -92.914 Base-Backbone interact. energy: -0.074 local terms energy: -102.631832 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -29.253 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: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -311.339055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.339055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.339055 (E_RNA) where: Base-Base interactions energy: -214.464 where: short stacking energy: -93.228 Base-Backbone interact. energy: -0.012 local terms energy: -96.862755 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -158.444216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.444216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.444216 (E_RNA) where: Base-Base interactions energy: -83.360 where: short stacking energy: -64.967 Base-Backbone interact. energy: -0.437 local terms energy: -74.647179 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -14.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -276.828051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.828051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.828051 (E_RNA) where: Base-Base interactions energy: -191.511 where: short stacking energy: -75.624 Base-Backbone interact. energy: -0.555 local terms energy: -84.762624 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -14.041 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: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -113.964580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.964580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.964580 (E_RNA) where: Base-Base interactions energy: -44.343 where: short stacking energy: -29.554 Base-Backbone interact. energy: -0.278 local terms energy: -69.343766 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -2.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -102.635405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.635405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.635405 (E_RNA) where: Base-Base interactions energy: -32.031 where: short stacking energy: -24.877 Base-Backbone interact. energy: -0.334 local terms energy: -70.270365 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -0.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -399.691301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.691301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.691301 (E_RNA) where: Base-Base interactions energy: -267.710 where: short stacking energy: -121.194 Base-Backbone interact. energy: -0.015 local terms energy: -131.966842 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -382.079518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.079518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.079518 (E_RNA) where: Base-Base interactions energy: -255.903 where: short stacking energy: -115.266 Base-Backbone interact. energy: -0.002 local terms energy: -126.174166 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -18.131 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: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -374.460016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.460016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.460016 (E_RNA) where: Base-Base interactions energy: -249.120 where: short stacking energy: -113.153 Base-Backbone interact. energy: -0.064 local terms energy: -125.276499 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -19.651 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: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -332.051356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.051356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.051356 (E_RNA) where: Base-Base interactions energy: -218.720 where: short stacking energy: -88.949 Base-Backbone interact. energy: -0.005 local terms energy: -113.325521 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -32.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -346.179938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.179938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.179938 (E_RNA) where: Base-Base interactions energy: -246.750 where: short stacking energy: -103.198 Base-Backbone interact. energy: -0.537 local terms energy: -98.893137 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -28.273 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: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -301.190807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.190807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.190807 (E_RNA) where: Base-Base interactions energy: -209.104 where: short stacking energy: -88.852 Base-Backbone interact. energy: -0.577 local terms energy: -91.509604 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -24.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -151.544599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.544599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.544599 (E_RNA) where: Base-Base interactions energy: -68.561 where: short stacking energy: -46.242 Base-Backbone interact. energy: -0.300 local terms energy: -82.683536 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -9.450 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: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -293.972920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.972920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.972920 (E_RNA) where: Base-Base interactions energy: -211.758 where: short stacking energy: -86.101 Base-Backbone interact. energy: -0.636 local terms energy: -81.578498 where: bonds (distance) C4'-P energy: -10.269 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -12.950 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: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -111.988914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.988914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.988914 (E_RNA) where: Base-Base interactions energy: -42.875 where: short stacking energy: -29.317 Base-Backbone interact. energy: -0.327 local terms energy: -68.786673 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: 3.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -112.216822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.216822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.216822 (E_RNA) where: Base-Base interactions energy: -45.921 where: short stacking energy: -35.442 Base-Backbone interact. energy: -0.789 local terms energy: -65.505977 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: 4.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -393.273440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.273440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.273440 (E_RNA) where: Base-Base interactions energy: -270.896 where: short stacking energy: -124.447 Base-Backbone interact. energy: -0.002 local terms energy: -122.376184 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -16.200 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: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -383.897141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.897141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.897141 (E_RNA) where: Base-Base interactions energy: -266.020 where: short stacking energy: -120.978 Base-Backbone interact. energy: -0.792 local terms energy: -117.084460 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -388.326794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.326794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.326794 (E_RNA) where: Base-Base interactions energy: -262.348 where: short stacking energy: -112.050 Base-Backbone interact. energy: -0.085 local terms energy: -125.893612 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -333.376556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.376556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.376556 (E_RNA) where: Base-Base interactions energy: -219.045 where: short stacking energy: -99.291 Base-Backbone interact. energy: -0.101 local terms energy: -114.230968 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -28.114 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: 306 Temperature: 1.100000 Total energy: -344.944565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.944565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.944565 (E_RNA) where: Base-Base interactions energy: -234.380 where: short stacking energy: -93.811 Base-Backbone interact. energy: -0.424 local terms energy: -110.139664 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -18.928 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: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -332.312675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.312675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.312675 (E_RNA) where: Base-Base interactions energy: -231.211 where: short stacking energy: -91.054 Base-Backbone interact. energy: -0.847 local terms energy: -100.254964 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -22.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -295.867362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.867362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.867362 (E_RNA) where: Base-Base interactions energy: -208.340 where: short stacking energy: -80.871 Base-Backbone interact. energy: -0.586 local terms energy: -86.941565 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -20.810 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: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -169.900329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.900329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.900329 (E_RNA) where: Base-Base interactions energy: -91.373 where: short stacking energy: -50.985 Base-Backbone interact. energy: -0.352 local terms energy: -78.175213 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -2.545 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: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -114.982950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.982950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.982950 (E_RNA) where: Base-Base interactions energy: -39.384 where: short stacking energy: -35.135 Base-Backbone interact. energy: -0.215 local terms energy: -75.383919 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -3.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -113.759965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.759965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.759965 (E_RNA) where: Base-Base interactions energy: -52.146 where: short stacking energy: -42.376 Base-Backbone interact. energy: -0.318 local terms energy: -61.295936 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -4.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -399.641732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.641732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.641732 (E_RNA) where: Base-Base interactions energy: -272.355 where: short stacking energy: -121.221 Base-Backbone interact. energy: -0.618 local terms energy: -126.669455 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -19.188 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: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -389.124353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.124353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.124353 (E_RNA) where: Base-Base interactions energy: -263.563 where: short stacking energy: -116.235 Base-Backbone interact. energy: -1.040 local terms energy: -124.521281 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -16.211 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: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -376.071482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.071482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.071482 (E_RNA) where: Base-Base interactions energy: -251.594 where: short stacking energy: -109.437 Base-Backbone interact. energy: -0.001 local terms energy: -124.476209 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -342.885740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.885740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.885740 (E_RNA) where: Base-Base interactions energy: -226.190 where: short stacking energy: -91.205 Base-Backbone interact. energy: -0.971 local terms energy: -115.724026 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -31.262 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: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -323.863415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.863415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.863415 (E_RNA) where: Base-Base interactions energy: -230.087 where: short stacking energy: -87.930 Base-Backbone interact. energy: -0.424 local terms energy: -93.352086 where: bonds (distance) C4'-P energy: -10.501 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -330.381448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.381448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.381448 (E_RNA) where: Base-Base interactions energy: -227.708 where: short stacking energy: -89.285 Base-Backbone interact. energy: -0.482 local terms energy: -102.191618 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -23.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -311.507295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.507295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.507295 (E_RNA) where: Base-Base interactions energy: -212.507 where: short stacking energy: -88.953 Base-Backbone interact. energy: -0.137 local terms energy: -98.863791 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -12.917 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: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -197.382134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.382134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.382134 (E_RNA) where: Base-Base interactions energy: -113.815 where: short stacking energy: -36.447 Base-Backbone interact. energy: 0.211 local terms energy: -83.778135 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -9.090 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: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -116.369998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.369998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.369998 (E_RNA) where: Base-Base interactions energy: -47.414 where: short stacking energy: -44.052 Base-Backbone interact. energy: -0.496 local terms energy: -68.460516 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -109.717693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.717693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.717693 (E_RNA) where: Base-Base interactions energy: -34.106 where: short stacking energy: -29.557 Base-Backbone interact. energy: 1.689 local terms energy: -77.300598 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -4.902 tors. eta vs tors. theta energy: -5.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -383.424617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.424617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.424617 (E_RNA) where: Base-Base interactions energy: -258.815 where: short stacking energy: -118.194 Base-Backbone interact. energy: -0.103 local terms energy: -124.506515 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -392.881533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.881533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.881533 (E_RNA) where: Base-Base interactions energy: -266.610 where: short stacking energy: -115.723 Base-Backbone interact. energy: -0.692 local terms energy: -125.579240 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -19.601 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: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -348.203936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.203936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.203936 (E_RNA) where: Base-Base interactions energy: -235.062 where: short stacking energy: -109.287 Base-Backbone interact. energy: -0.779 local terms energy: -112.363371 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.269 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: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -374.580778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.580778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.580778 (E_RNA) where: Base-Base interactions energy: -252.459 where: short stacking energy: -110.231 Base-Backbone interact. energy: -0.017 local terms energy: -122.105428 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -328.124463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.124463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.124463 (E_RNA) where: Base-Base interactions energy: -222.497 where: short stacking energy: -93.605 Base-Backbone interact. energy: -0.913 local terms energy: -104.714749 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -305.855173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.855173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.855173 (E_RNA) where: Base-Base interactions energy: -203.796 where: short stacking energy: -85.427 Base-Backbone interact. energy: -0.192 local terms energy: -101.866877 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -9.520 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: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -296.296593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.296593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.296593 (E_RNA) where: Base-Base interactions energy: -209.144 where: short stacking energy: -87.233 Base-Backbone interact. energy: -0.085 local terms energy: -87.067267 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -259.510813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.510813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.510813 (E_RNA) where: Base-Base interactions energy: -164.074 where: short stacking energy: -77.655 Base-Backbone interact. energy: -0.157 local terms energy: -95.280050 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -21.660 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: 308 Temperature: 1.300000 Total energy: -127.171454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.171454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.171454 (E_RNA) where: Base-Base interactions energy: -65.710 where: short stacking energy: -37.458 Base-Backbone interact. energy: -1.497 local terms energy: -59.964232 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -13.429 flat angles P-C4'-P energy: -8.534 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: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -104.246697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.246697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.246697 (E_RNA) where: Base-Base interactions energy: -47.546 where: short stacking energy: -38.839 Base-Backbone interact. energy: -0.239 local terms energy: -56.461356 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -10.170 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: 2.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -392.424774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.424774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.424774 (E_RNA) where: Base-Base interactions energy: -269.066 where: short stacking energy: -123.379 Base-Backbone interact. energy: -0.041 local terms energy: -123.317078 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -388.404672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.404672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.404672 (E_RNA) where: Base-Base interactions energy: -264.607 where: short stacking energy: -120.803 Base-Backbone interact. energy: -0.264 local terms energy: -123.533054 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -342.464722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.464722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.464722 (E_RNA) where: Base-Base interactions energy: -229.160 where: short stacking energy: -103.938 Base-Backbone interact. energy: -0.031 local terms energy: -113.273446 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -17.022 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: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -342.667499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.667499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.667499 (E_RNA) where: Base-Base interactions energy: -237.121 where: short stacking energy: -93.658 Base-Backbone interact. energy: 0.143 local terms energy: -105.689477 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -29.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -353.657753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.657753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.657753 (E_RNA) where: Base-Base interactions energy: -239.682 where: short stacking energy: -101.820 Base-Backbone interact. energy: -0.675 local terms energy: -113.300355 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -310.081187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.081187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.081187 (E_RNA) where: Base-Base interactions energy: -214.025 where: short stacking energy: -82.664 Base-Backbone interact. energy: -0.376 local terms energy: -95.680995 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -19.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -289.820268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.820268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.820268 (E_RNA) where: Base-Base interactions energy: -199.454 where: short stacking energy: -70.348 Base-Backbone interact. energy: -0.136 local terms energy: -90.230159 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -19.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -274.885895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.885895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.885895 (E_RNA) where: Base-Base interactions energy: -179.717 where: short stacking energy: -82.860 Base-Backbone interact. energy: -0.382 local terms energy: -94.787125 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -25.171 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: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -123.430781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.430781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.430781 (E_RNA) where: Base-Base interactions energy: -43.229 where: short stacking energy: -40.086 Base-Backbone interact. energy: -0.520 local terms energy: -79.681302 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -5.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -110.781571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.781571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.781571 (E_RNA) where: Base-Base interactions energy: -38.887 where: short stacking energy: -36.352 Base-Backbone interact. energy: -0.183 local terms energy: -71.711144 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: 1.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -393.118241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.118241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.118241 (E_RNA) where: Base-Base interactions energy: -265.658 where: short stacking energy: -115.283 Base-Backbone interact. energy: -0.004 local terms energy: -127.456225 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -384.797904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.797904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.797904 (E_RNA) where: Base-Base interactions energy: -262.124 where: short stacking energy: -116.208 Base-Backbone interact. energy: -0.071 local terms energy: -122.602771 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -354.711566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.711566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.711566 (E_RNA) where: Base-Base interactions energy: -239.657 where: short stacking energy: -106.180 Base-Backbone interact. energy: -0.692 local terms energy: -114.362845 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -27.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -335.414614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.414614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.414614 (E_RNA) where: Base-Base interactions energy: -217.945 where: short stacking energy: -97.752 Base-Backbone interact. energy: -0.247 local terms energy: -117.223200 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -28.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -359.840850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.840850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.840850 (E_RNA) where: Base-Base interactions energy: -241.278 where: short stacking energy: -107.869 Base-Backbone interact. energy: -0.933 local terms energy: -117.629258 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -331.185762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.185762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.185762 (E_RNA) where: Base-Base interactions energy: -223.507 where: short stacking energy: -97.058 Base-Backbone interact. energy: -0.279 local terms energy: -107.399656 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -281.109991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.109991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.109991 (E_RNA) where: Base-Base interactions energy: -180.655 where: short stacking energy: -82.907 Base-Backbone interact. energy: -0.032 local terms energy: -100.423243 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -21.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -298.815349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.815349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.815349 (E_RNA) where: Base-Base interactions energy: -205.790 where: short stacking energy: -78.661 Base-Backbone interact. energy: -0.397 local terms energy: -92.628485 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -120.795240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.795240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.795240 (E_RNA) where: Base-Base interactions energy: -45.420 where: short stacking energy: -37.860 Base-Backbone interact. energy: -0.038 local terms energy: -75.336649 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -2.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -114.661661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.661661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.661661 (E_RNA) where: Base-Base interactions energy: -53.776 where: short stacking energy: -38.704 Base-Backbone interact. energy: -0.297 local terms energy: -60.587917 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -1.369 tors. eta vs tors. theta energy: -7.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -395.450979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.450979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.450979 (E_RNA) where: Base-Base interactions energy: -262.747 where: short stacking energy: -122.297 Base-Backbone interact. energy: -0.486 local terms energy: -132.218784 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -363.181499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.181499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.181499 (E_RNA) where: Base-Base interactions energy: -251.890 where: short stacking energy: -93.081 Base-Backbone interact. energy: -0.287 local terms energy: -111.004554 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -372.377512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.377512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.377512 (E_RNA) where: Base-Base interactions energy: -251.645 where: short stacking energy: -112.358 Base-Backbone interact. energy: -0.054 local terms energy: -120.678955 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -368.064796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.064796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.064796 (E_RNA) where: Base-Base interactions energy: -252.033 where: short stacking energy: -108.007 Base-Backbone interact. energy: -0.102 local terms energy: -115.929478 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -38.224 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: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -305.540604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.540604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.540604 (E_RNA) where: Base-Base interactions energy: -205.241 where: short stacking energy: -93.107 Base-Backbone interact. energy: -0.028 local terms energy: -100.272173 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -333.777036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.777036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.777036 (E_RNA) where: Base-Base interactions energy: -224.190 where: short stacking energy: -89.540 Base-Backbone interact. energy: -0.232 local terms energy: -109.355613 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -29.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -253.318271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.318271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.318271 (E_RNA) where: Base-Base interactions energy: -165.730 where: short stacking energy: -80.011 Base-Backbone interact. energy: -0.204 local terms energy: -87.384614 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -18.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -296.802823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.802823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.802823 (E_RNA) where: Base-Base interactions energy: -194.213 where: short stacking energy: -81.587 Base-Backbone interact. energy: -0.236 local terms energy: -102.353972 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -27.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -115.494865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.494865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.494865 (E_RNA) where: Base-Base interactions energy: -49.231 where: short stacking energy: -42.264 Base-Backbone interact. energy: 1.995 local terms energy: -68.258335 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -4.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -104.080769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.080769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.080769 (E_RNA) where: Base-Base interactions energy: -38.952 where: short stacking energy: -37.887 Base-Backbone interact. energy: -0.157 local terms energy: -64.971555 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -1.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -388.808753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.808753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.808753 (E_RNA) where: Base-Base interactions energy: -267.708 where: short stacking energy: -117.457 Base-Backbone interact. energy: -0.301 local terms energy: -120.799522 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -12.429 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: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -358.930766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.930766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.930766 (E_RNA) where: Base-Base interactions energy: -245.394 where: short stacking energy: -100.628 Base-Backbone interact. energy: -0.476 local terms energy: -113.060987 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -29.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -367.867271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.867271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.867271 (E_RNA) where: Base-Base interactions energy: -251.944 where: short stacking energy: -108.410 Base-Backbone interact. energy: -0.214 local terms energy: -115.708581 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -31.417 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: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -369.890531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.890531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.890531 (E_RNA) where: Base-Base interactions energy: -253.316 where: short stacking energy: -113.938 Base-Backbone interact. energy: -0.528 local terms energy: -116.046784 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -33.112 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: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -301.606082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.606082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.606082 (E_RNA) where: Base-Base interactions energy: -188.384 where: short stacking energy: -76.450 Base-Backbone interact. energy: -0.036 local terms energy: -113.186232 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -14.197 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: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -316.386956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.386956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.386956 (E_RNA) where: Base-Base interactions energy: -210.906 where: short stacking energy: -89.069 Base-Backbone interact. energy: -0.196 local terms energy: -105.285511 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -22.408 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: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -322.086920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.086920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.086920 (E_RNA) where: Base-Base interactions energy: -210.343 where: short stacking energy: -87.979 Base-Backbone interact. energy: -0.068 local terms energy: -111.676059 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -252.420561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.420561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.420561 (E_RNA) where: Base-Base interactions energy: -150.751 where: short stacking energy: -65.214 Base-Backbone interact. energy: -0.243 local terms energy: -101.426085 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -14.254 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: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -116.981761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.981761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.981761 (E_RNA) where: Base-Base interactions energy: -47.080 where: short stacking energy: -44.397 Base-Backbone interact. energy: -0.309 local terms energy: -69.592912 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -1.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -102.614936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.614936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.614936 (E_RNA) where: Base-Base interactions energy: -30.734 where: short stacking energy: -27.171 Base-Backbone interact. energy: 1.587 local terms energy: -73.468099 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: 2.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -389.605615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.605615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.605615 (E_RNA) where: Base-Base interactions energy: -259.874 where: short stacking energy: -117.022 Base-Backbone interact. energy: -0.001 local terms energy: -129.731251 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -376.930774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.930774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.930774 (E_RNA) where: Base-Base interactions energy: -258.994 where: short stacking energy: -113.092 Base-Backbone interact. energy: -0.580 local terms energy: -117.356962 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -341.856098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.856098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.856098 (E_RNA) where: Base-Base interactions energy: -230.437 where: short stacking energy: -103.527 Base-Backbone interact. energy: -0.095 local terms energy: -111.324056 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -29.913 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: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -377.998173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.998173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.998173 (E_RNA) where: Base-Base interactions energy: -255.926 where: short stacking energy: -113.786 Base-Backbone interact. energy: -1.531 local terms energy: -120.541446 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -324.994421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.994421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.994421 (E_RNA) where: Base-Base interactions energy: -213.780 where: short stacking energy: -92.705 Base-Backbone interact. energy: -0.117 local terms energy: -111.096897 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -327.118074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.118074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.118074 (E_RNA) where: Base-Base interactions energy: -212.187 where: short stacking energy: -87.856 Base-Backbone interact. energy: -0.094 local terms energy: -114.836941 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -29.863 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: 313 Temperature: 1.200000 Total energy: -308.058871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.058871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.058871 (E_RNA) where: Base-Base interactions energy: -200.558 where: short stacking energy: -85.535 Base-Backbone interact. energy: -0.124 local terms energy: -107.376561 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -26.577 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: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -252.485205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.485205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.485205 (E_RNA) where: Base-Base interactions energy: -159.275 where: short stacking energy: -68.201 Base-Backbone interact. energy: -0.465 local terms energy: -92.745333 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -18.224 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: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -115.167474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.167474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.167474 (E_RNA) where: Base-Base interactions energy: -30.860 where: short stacking energy: -29.678 Base-Backbone interact. energy: 0.153 local terms energy: -84.460741 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -4.956 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: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -115.974640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.974640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.974640 (E_RNA) where: Base-Base interactions energy: -53.368 where: short stacking energy: -27.811 Base-Backbone interact. energy: 2.578 local terms energy: -65.185013 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -6.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -389.645611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.645611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.645611 (E_RNA) where: Base-Base interactions energy: -264.412 where: short stacking energy: -121.766 Base-Backbone interact. energy: -0.684 local terms energy: -124.549700 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -385.873718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.873718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.873718 (E_RNA) where: Base-Base interactions energy: -261.851 where: short stacking energy: -116.856 Base-Backbone interact. energy: -0.081 local terms energy: -123.941637 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -378.958653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.958653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.958653 (E_RNA) where: Base-Base interactions energy: -251.617 where: short stacking energy: -109.558 Base-Backbone interact. energy: 0.077 local terms energy: -127.418669 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -18.804 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: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -345.624080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.624080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.624080 (E_RNA) where: Base-Base interactions energy: -229.519 where: short stacking energy: -92.644 Base-Backbone interact. energy: 0.142 local terms energy: -116.247403 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -311.337675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.337675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.337675 (E_RNA) where: Base-Base interactions energy: -209.309 where: short stacking energy: -97.621 Base-Backbone interact. energy: -0.224 local terms energy: -101.803957 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -23.912 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: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -336.374384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.374384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.374384 (E_RNA) where: Base-Base interactions energy: -231.330 where: short stacking energy: -94.198 Base-Backbone interact. energy: -0.463 local terms energy: -104.581845 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -16.263 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: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -324.920628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.920628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.920628 (E_RNA) where: Base-Base interactions energy: -212.231 where: short stacking energy: -85.273 Base-Backbone interact. energy: -0.200 local terms energy: -112.488877 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -30.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -210.522802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.522802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.522802 (E_RNA) where: Base-Base interactions energy: -123.653 where: short stacking energy: -62.487 Base-Backbone interact. energy: -0.126 local terms energy: -86.743623 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -16.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -120.653672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.653672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.653672 (E_RNA) where: Base-Base interactions energy: -44.725 where: short stacking energy: -26.843 Base-Backbone interact. energy: 0.042 local terms energy: -75.970065 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -10.626 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: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -110.339176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.339176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.339176 (E_RNA) where: Base-Base interactions energy: -39.543 where: short stacking energy: -38.511 Base-Backbone interact. energy: -0.344 local terms energy: -70.452378 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -4.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -406.881397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.881397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.881397 (E_RNA) where: Base-Base interactions energy: -272.618 where: short stacking energy: -124.921 Base-Backbone interact. energy: -0.371 local terms energy: -133.892736 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -39.453 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: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -382.995508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.995508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.995508 (E_RNA) where: Base-Base interactions energy: -259.920 where: short stacking energy: -115.516 Base-Backbone interact. energy: -1.193 local terms energy: -121.882593 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -377.211633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.211633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.211633 (E_RNA) where: Base-Base interactions energy: -260.782 where: short stacking energy: -115.820 Base-Backbone interact. energy: 0.518 local terms energy: -116.947388 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -352.687246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.687246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.687246 (E_RNA) where: Base-Base interactions energy: -233.810 where: short stacking energy: -94.767 Base-Backbone interact. energy: -0.084 local terms energy: -118.793024 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -33.704 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: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -325.444277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.444277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.444277 (E_RNA) where: Base-Base interactions energy: -228.555 where: short stacking energy: -82.524 Base-Backbone interact. energy: -0.059 local terms energy: -96.829940 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -26.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -300.295769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.295769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.295769 (E_RNA) where: Base-Base interactions energy: -203.306 where: short stacking energy: -75.763 Base-Backbone interact. energy: -0.934 local terms energy: -96.056211 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -16.676 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: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -326.764065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.764065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.764065 (E_RNA) where: Base-Base interactions energy: -217.113 where: short stacking energy: -94.835 Base-Backbone interact. energy: -0.591 local terms energy: -109.059977 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -28.965 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: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -219.228776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.228776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.228776 (E_RNA) where: Base-Base interactions energy: -130.985 where: short stacking energy: -58.408 Base-Backbone interact. energy: -1.688 local terms energy: -86.556358 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -7.609 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: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -114.410323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.410323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.410323 (E_RNA) where: Base-Base interactions energy: -44.105 where: short stacking energy: -44.105 Base-Backbone interact. energy: 0.715 local terms energy: -71.020274 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -9.452 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: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -107.888586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.888586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.888586 (E_RNA) where: Base-Base interactions energy: -37.991 where: short stacking energy: -37.955 Base-Backbone interact. energy: -0.308 local terms energy: -69.589350 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -7.271 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: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -397.975446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.975446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.975446 (E_RNA) where: Base-Base interactions energy: -279.696 where: short stacking energy: -126.821 Base-Backbone interact. energy: -0.011 local terms energy: -118.268747 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -376.658481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.658481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.658481 (E_RNA) where: Base-Base interactions energy: -258.774 where: short stacking energy: -113.961 Base-Backbone interact. energy: -0.019 local terms energy: -117.865643 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -344.250038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.250038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.250038 (E_RNA) where: Base-Base interactions energy: -232.627 where: short stacking energy: -89.795 Base-Backbone interact. energy: -0.079 local terms energy: -111.543165 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -24.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -372.178814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.178814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.178814 (E_RNA) where: Base-Base interactions energy: -255.252 where: short stacking energy: -110.821 Base-Backbone interact. energy: -0.705 local terms energy: -116.221922 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -32.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -332.728136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.728136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.728136 (E_RNA) where: Base-Base interactions energy: -217.947 where: short stacking energy: -95.556 Base-Backbone interact. energy: -0.917 local terms energy: -113.864183 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -29.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -331.108953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.108953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.108953 (E_RNA) where: Base-Base interactions energy: -217.180 where: short stacking energy: -90.358 Base-Backbone interact. energy: -0.110 local terms energy: -113.819201 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -294.940412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.940412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.940412 (E_RNA) where: Base-Base interactions energy: -205.977 where: short stacking energy: -91.096 Base-Backbone interact. energy: -0.467 local terms energy: -88.496757 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -208.331418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.331418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.331418 (E_RNA) where: Base-Base interactions energy: -115.309 where: short stacking energy: -51.284 Base-Backbone interact. energy: -0.176 local terms energy: -92.845608 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -6.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -104.892820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.892820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.892820 (E_RNA) where: Base-Base interactions energy: -39.328 where: short stacking energy: -36.024 Base-Backbone interact. energy: -0.264 local terms energy: -65.301100 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: 0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -119.336586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.336586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.336586 (E_RNA) where: Base-Base interactions energy: -34.411 where: short stacking energy: -30.090 Base-Backbone interact. energy: 1.557 local terms energy: -86.482842 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -2.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -394.106365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.106365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.106365 (E_RNA) where: Base-Base interactions energy: -265.725 where: short stacking energy: -120.725 Base-Backbone interact. energy: -0.034 local terms energy: -128.347471 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -20.388 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: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -389.056737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.056737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.056737 (E_RNA) where: Base-Base interactions energy: -265.370 where: short stacking energy: -114.196 Base-Backbone interact. energy: -0.007 local terms energy: -123.679292 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -35.884 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: 8 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -349.023630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.023630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.023630 (E_RNA) where: Base-Base interactions energy: -236.968 where: short stacking energy: -100.592 Base-Backbone interact. energy: 0.553 local terms energy: -112.608145 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -15.686 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: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -339.785889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.785889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.785889 (E_RNA) where: Base-Base interactions energy: -233.472 where: short stacking energy: -98.159 Base-Backbone interact. energy: 0.814 local terms energy: -107.127896 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -26.404 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: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -367.343532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.343532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.343532 (E_RNA) where: Base-Base interactions energy: -256.335 where: short stacking energy: -110.971 Base-Backbone interact. energy: -0.004 local terms energy: -111.004630 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -322.361162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.361162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.361162 (E_RNA) where: Base-Base interactions energy: -231.790 where: short stacking energy: -96.198 Base-Backbone interact. energy: -0.263 local terms energy: -90.308780 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -13.861 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -26.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -297.869213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.869213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.869213 (E_RNA) where: Base-Base interactions energy: -197.919 where: short stacking energy: -76.177 Base-Backbone interact. energy: -0.003 local terms energy: -99.947486 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -121.091031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.091031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.091031 (E_RNA) where: Base-Base interactions energy: -46.073 where: short stacking energy: -38.087 Base-Backbone interact. energy: 0.329 local terms energy: -75.347075 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -5.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -199.919465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.919465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.919465 (E_RNA) where: Base-Base interactions energy: -117.491 where: short stacking energy: -44.812 Base-Backbone interact. energy: -1.527 local terms energy: -80.901903 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -11.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -105.376841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.376841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.376841 (E_RNA) where: Base-Base interactions energy: -34.117 where: short stacking energy: -34.117 Base-Backbone interact. energy: 2.425 local terms energy: -73.684090 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -4.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -396.260267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.260267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.260267 (E_RNA) where: Base-Base interactions energy: -274.694 where: short stacking energy: -124.523 Base-Backbone interact. energy: 0.694 local terms energy: -122.260077 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -17.411 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: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -393.296625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.296625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.296625 (E_RNA) where: Base-Base interactions energy: -265.857 where: short stacking energy: -121.973 Base-Backbone interact. energy: -0.002 local terms energy: -127.437698 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -350.513540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.513540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.513540 (E_RNA) where: Base-Base interactions energy: -239.545 where: short stacking energy: -97.967 Base-Backbone interact. energy: -0.355 local terms energy: -110.613474 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -18.495 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: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -335.033482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.033482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.033482 (E_RNA) where: Base-Base interactions energy: -232.769 where: short stacking energy: -100.291 Base-Backbone interact. energy: -0.313 local terms energy: -101.951603 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -26.921 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: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -369.134297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.134297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.134297 (E_RNA) where: Base-Base interactions energy: -246.270 where: short stacking energy: -100.238 Base-Backbone interact. energy: 1.891 local terms energy: -124.754536 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -34.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -313.852223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.852223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.852223 (E_RNA) where: Base-Base interactions energy: -213.217 where: short stacking energy: -82.587 Base-Backbone interact. energy: -0.088 local terms energy: -100.546788 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -23.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -325.643630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.643630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.643630 (E_RNA) where: Base-Base interactions energy: -224.351 where: short stacking energy: -103.615 Base-Backbone interact. energy: -0.266 local terms energy: -101.026660 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -13.774 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: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -129.030218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.030218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.030218 (E_RNA) where: Base-Base interactions energy: -49.790 where: short stacking energy: -40.214 Base-Backbone interact. energy: -0.508 local terms energy: -78.732794 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -15.486 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: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -208.162536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.162536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.162536 (E_RNA) where: Base-Base interactions energy: -124.224 where: short stacking energy: -58.992 Base-Backbone interact. energy: -0.083 local terms energy: -83.855657 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -7.674 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: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -99.788344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.788344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.788344 (E_RNA) where: Base-Base interactions energy: -31.229 where: short stacking energy: -24.057 Base-Backbone interact. energy: 1.368 local terms energy: -69.927720 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: 4.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -392.415905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.415905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.415905 (E_RNA) where: Base-Base interactions energy: -274.907 where: short stacking energy: -125.981 Base-Backbone interact. energy: -0.496 local terms energy: -117.012652 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -378.491649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.491649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.491649 (E_RNA) where: Base-Base interactions energy: -262.583 where: short stacking energy: -117.440 Base-Backbone interact. energy: -0.228 local terms energy: -115.680940 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -17.233 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: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -365.410614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.410614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.410614 (E_RNA) where: Base-Base interactions energy: -255.285 where: short stacking energy: -110.578 Base-Backbone interact. energy: -0.804 local terms energy: -109.321744 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -360.600134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.600134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.600134 (E_RNA) where: Base-Base interactions energy: -247.096 where: short stacking energy: -103.845 Base-Backbone interact. energy: -0.495 local terms energy: -113.009428 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -330.618775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.618775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.618775 (E_RNA) where: Base-Base interactions energy: -223.558 where: short stacking energy: -85.930 Base-Backbone interact. energy: -0.864 local terms energy: -106.196366 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -19.426 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: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -324.955675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.955675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.955675 (E_RNA) where: Base-Base interactions energy: -219.861 where: short stacking energy: -94.228 Base-Backbone interact. energy: -0.014 local terms energy: -105.080329 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -322.278708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.278708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.278708 (E_RNA) where: Base-Base interactions energy: -233.399 where: short stacking energy: -105.202 Base-Backbone interact. energy: -0.159 local terms energy: -88.721390 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -12.848 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -30.220 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: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -222.396573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.396573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.396573 (E_RNA) where: Base-Base interactions energy: -131.037 where: short stacking energy: -58.913 Base-Backbone interact. energy: -1.348 local terms energy: -90.010969 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -12.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -116.453137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.453137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.453137 (E_RNA) where: Base-Base interactions energy: -38.173 where: short stacking energy: -33.290 Base-Backbone interact. energy: -0.263 local terms energy: -78.016697 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: 0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -112.876834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.876834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.876834 (E_RNA) where: Base-Base interactions energy: -48.564 where: short stacking energy: -43.701 Base-Backbone interact. energy: -0.722 local terms energy: -63.590401 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -393.996124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.996124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.996124 (E_RNA) where: Base-Base interactions energy: -272.362 where: short stacking energy: -123.202 Base-Backbone interact. energy: -0.007 local terms energy: -121.626495 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -32.743 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: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -377.002845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.002845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.002845 (E_RNA) where: Base-Base interactions energy: -245.497 where: short stacking energy: -109.126 Base-Backbone interact. energy: 0.244 local terms energy: -131.749998 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -363.049855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.049855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.049855 (E_RNA) where: Base-Base interactions energy: -246.933 where: short stacking energy: -110.201 Base-Backbone interact. energy: 0.062 local terms energy: -116.179343 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -30.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -346.293100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.293100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.293100 (E_RNA) where: Base-Base interactions energy: -236.395 where: short stacking energy: -99.650 Base-Backbone interact. energy: -0.189 local terms energy: -109.708425 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -29.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -327.643191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.643191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.643191 (E_RNA) where: Base-Base interactions energy: -216.502 where: short stacking energy: -89.363 Base-Backbone interact. energy: -0.471 local terms energy: -110.670162 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -318.725313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.725313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.725313 (E_RNA) where: Base-Base interactions energy: -223.989 where: short stacking energy: -88.004 Base-Backbone interact. energy: -0.904 local terms energy: -93.832106 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -16.600 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: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -328.852703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.852703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.852703 (E_RNA) where: Base-Base interactions energy: -229.775 where: short stacking energy: -89.373 Base-Backbone interact. energy: -0.015 local terms energy: -99.062764 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -26.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -257.123542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.123542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.123542 (E_RNA) where: Base-Base interactions energy: -173.802 where: short stacking energy: -72.781 Base-Backbone interact. energy: -0.256 local terms energy: -83.065502 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -13.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -102.670807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.670807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.670807 (E_RNA) where: Base-Base interactions energy: -37.705 where: short stacking energy: -27.399 Base-Backbone interact. energy: -0.873 local terms energy: -64.093221 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -11.593 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: 1.987 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: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -105.741272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.741272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.741272 (E_RNA) where: Base-Base interactions energy: -36.556 where: short stacking energy: -37.256 Base-Backbone interact. energy: -0.294 local terms energy: -68.892173 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -2.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -390.161978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.161978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.161978 (E_RNA) where: Base-Base interactions energy: -258.491 where: short stacking energy: -119.406 Base-Backbone interact. energy: -0.231 local terms energy: -131.440146 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -380.731453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.731453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.731453 (E_RNA) where: Base-Base interactions energy: -253.296 where: short stacking energy: -116.819 Base-Backbone interact. energy: -0.170 local terms energy: -127.265679 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -18.325 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: 321 Temperature: 1.000000 Total energy: -377.497419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.497419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.497419 (E_RNA) where: Base-Base interactions energy: -257.434 where: short stacking energy: -117.468 Base-Backbone interact. energy: -0.043 local terms energy: -120.019978 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -323.423275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.423275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.423275 (E_RNA) where: Base-Base interactions energy: -223.737 where: short stacking energy: -93.513 Base-Backbone interact. energy: 0.458 local terms energy: -100.144064 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -12.116 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: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -318.507559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.507559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.507559 (E_RNA) where: Base-Base interactions energy: -209.153 where: short stacking energy: -90.055 Base-Backbone interact. energy: -0.868 local terms energy: -108.486570 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -23.481 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: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -315.045921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.045921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.045921 (E_RNA) where: Base-Base interactions energy: -200.122 where: short stacking energy: -86.326 Base-Backbone interact. energy: 0.502 local terms energy: -115.425409 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -319.520746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.520746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.520746 (E_RNA) where: Base-Base interactions energy: -220.719 where: short stacking energy: -86.430 Base-Backbone interact. energy: 0.464 local terms energy: -99.265668 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -28.623 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: 321 Temperature: 1.250000 Total energy: -264.714692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.714692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.714692 (E_RNA) where: Base-Base interactions energy: -172.806 where: short stacking energy: -74.871 Base-Backbone interact. energy: -0.435 local terms energy: -91.473241 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -15.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -111.108508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.108508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.108508 (E_RNA) where: Base-Base interactions energy: -27.939 where: short stacking energy: -27.939 Base-Backbone interact. energy: -0.240 local terms energy: -82.929618 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -4.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -111.320127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.320127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.320127 (E_RNA) where: Base-Base interactions energy: -46.619 where: short stacking energy: -46.619 Base-Backbone interact. energy: 1.558 local terms energy: -66.259439 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -12.546 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -390.603690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.603690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.603690 (E_RNA) where: Base-Base interactions energy: -262.751 where: short stacking energy: -112.731 Base-Backbone interact. energy: -0.994 local terms energy: -126.859327 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -383.536386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.536386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.536386 (E_RNA) where: Base-Base interactions energy: -261.725 where: short stacking energy: -114.827 Base-Backbone interact. energy: -0.001 local terms energy: -121.809708 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -13.178 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: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -369.313826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.313826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.313826 (E_RNA) where: Base-Base interactions energy: -254.522 where: short stacking energy: -109.107 Base-Backbone interact. energy: 0.291 local terms energy: -115.083156 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -334.295973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.295973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.295973 (E_RNA) where: Base-Base interactions energy: -231.453 where: short stacking energy: -91.560 Base-Backbone interact. energy: -0.071 local terms energy: -102.771422 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -324.074105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.074105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.074105 (E_RNA) where: Base-Base interactions energy: -225.841 where: short stacking energy: -88.614 Base-Backbone interact. energy: -0.224 local terms energy: -98.009149 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -322.979519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.979519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.979519 (E_RNA) where: Base-Base interactions energy: -221.499 where: short stacking energy: -91.517 Base-Backbone interact. energy: -0.098 local terms energy: -101.382400 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -20.707 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: 322 Temperature: 1.200000 Total energy: -315.889494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.889494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.889494 (E_RNA) where: Base-Base interactions energy: -206.251 where: short stacking energy: -87.027 Base-Backbone interact. energy: -0.016 local terms energy: -109.623062 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -27.834 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: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -256.587031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.587031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.587031 (E_RNA) where: Base-Base interactions energy: -168.620 where: short stacking energy: -78.124 Base-Backbone interact. energy: -0.192 local terms energy: -87.775502 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -17.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -117.144317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.144317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.144317 (E_RNA) where: Base-Base interactions energy: -42.530 where: short stacking energy: -34.027 Base-Backbone interact. energy: -1.211 local terms energy: -73.403204 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -3.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -113.561475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.561475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.561475 (E_RNA) where: Base-Base interactions energy: -51.624 where: short stacking energy: -45.659 Base-Backbone interact. energy: -0.082 local terms energy: -61.855254 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -4.665 tors. eta vs tors. theta energy: -1.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -384.457056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.457056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.457056 (E_RNA) where: Base-Base interactions energy: -267.609 where: short stacking energy: -112.806 Base-Backbone interact. energy: -1.603 local terms energy: -115.245133 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -16.991 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: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -374.274089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.274089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.274089 (E_RNA) where: Base-Base interactions energy: -258.545 where: short stacking energy: -117.144 Base-Backbone interact. energy: -0.185 local terms energy: -115.543666 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -20.613 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: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -377.387974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.387974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.387974 (E_RNA) where: Base-Base interactions energy: -254.499 where: short stacking energy: -116.206 Base-Backbone interact. energy: -0.002 local terms energy: -122.886774 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -32.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -341.301938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.301938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.301938 (E_RNA) where: Base-Base interactions energy: -236.847 where: short stacking energy: -93.289 Base-Backbone interact. energy: -0.415 local terms energy: -104.039617 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -23.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -329.121090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.121090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.121090 (E_RNA) where: Base-Base interactions energy: -208.970 where: short stacking energy: -90.064 Base-Backbone interact. energy: -0.131 local terms energy: -120.019693 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -320.621521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.621521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.621521 (E_RNA) where: Base-Base interactions energy: -216.436 where: short stacking energy: -95.670 Base-Backbone interact. energy: -0.053 local terms energy: -104.133011 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -326.002955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.002955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.002955 (E_RNA) where: Base-Base interactions energy: -233.554 where: short stacking energy: -87.633 Base-Backbone interact. energy: 3.403 local terms energy: -95.852265 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -27.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -260.832812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.832812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.832812 (E_RNA) where: Base-Base interactions energy: -167.475 where: short stacking energy: -75.463 Base-Backbone interact. energy: -0.248 local terms energy: -93.109540 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -113.925544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.925544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.925544 (E_RNA) where: Base-Base interactions energy: -31.588 where: short stacking energy: -31.588 Base-Backbone interact. energy: -0.063 local terms energy: -82.273953 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -1.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -112.063156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.063156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.063156 (E_RNA) where: Base-Base interactions energy: -36.928 where: short stacking energy: -33.983 Base-Backbone interact. energy: -0.663 local terms energy: -74.471847 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -7.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -386.962059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.962059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.962059 (E_RNA) where: Base-Base interactions energy: -262.002 where: short stacking energy: -116.716 Base-Backbone interact. energy: -0.925 local terms energy: -124.035163 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -21.203 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: 324 Temperature: 0.950000 Total energy: -371.334579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.334579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.334579 (E_RNA) where: Base-Base interactions energy: -250.051 where: short stacking energy: -110.273 Base-Backbone interact. energy: -0.014 local terms energy: -121.269678 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -379.627943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.627943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.627943 (E_RNA) where: Base-Base interactions energy: -260.693 where: short stacking energy: -117.152 Base-Backbone interact. energy: -1.359 local terms energy: -117.575361 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -32.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -323.587302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.587302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.587302 (E_RNA) where: Base-Base interactions energy: -211.535 where: short stacking energy: -88.249 Base-Backbone interact. energy: -0.076 local terms energy: -111.976424 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -11.995 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: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -321.919556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.919556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.919556 (E_RNA) where: Base-Base interactions energy: -216.149 where: short stacking energy: -90.738 Base-Backbone interact. energy: -0.098 local terms energy: -105.673122 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -25.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -329.913387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.913387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.913387 (E_RNA) where: Base-Base interactions energy: -222.374 where: short stacking energy: -91.369 Base-Backbone interact. energy: -0.101 local terms energy: -107.439162 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -29.434 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: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -317.617592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.617592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.617592 (E_RNA) where: Base-Base interactions energy: -228.819 where: short stacking energy: -98.887 Base-Backbone interact. energy: -0.301 local terms energy: -88.497334 where: bonds (distance) C4'-P energy: -8.907 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -23.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -224.819278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.819278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.819278 (E_RNA) where: Base-Base interactions energy: -145.359 where: short stacking energy: -57.110 Base-Backbone interact. energy: -1.339 local terms energy: -78.121414 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -6.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -118.157100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.157100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.157100 (E_RNA) where: Base-Base interactions energy: -46.375 where: short stacking energy: -45.994 Base-Backbone interact. energy: -0.303 local terms energy: -71.479386 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -2.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -112.507671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.507671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.507671 (E_RNA) where: Base-Base interactions energy: -35.981 where: short stacking energy: -35.981 Base-Backbone interact. energy: -0.291 local terms energy: -76.236009 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -3.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -385.186594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.186594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.186594 (E_RNA) where: Base-Base interactions energy: -265.399 where: short stacking energy: -113.071 Base-Backbone interact. energy: -0.415 local terms energy: -119.372133 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -386.667962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.667962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.667962 (E_RNA) where: Base-Base interactions energy: -261.193 where: short stacking energy: -115.580 Base-Backbone interact. energy: -0.752 local terms energy: -124.723256 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -383.468188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.468188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.468188 (E_RNA) where: Base-Base interactions energy: -265.442 where: short stacking energy: -115.487 Base-Backbone interact. energy: 0.802 local terms energy: -118.827499 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -16.009 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: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -345.484815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.484815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.484815 (E_RNA) where: Base-Base interactions energy: -236.755 where: short stacking energy: -101.616 Base-Backbone interact. energy: 0.104 local terms energy: -108.833673 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -295.381231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.381231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.381231 (E_RNA) where: Base-Base interactions energy: -189.322 where: short stacking energy: -85.117 Base-Backbone interact. energy: -0.216 local terms energy: -105.843419 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -26.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -320.638079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.638079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.638079 (E_RNA) where: Base-Base interactions energy: -217.284 where: short stacking energy: -89.500 Base-Backbone interact. energy: -0.197 local terms energy: -103.156547 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -329.364388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.364388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.364388 (E_RNA) where: Base-Base interactions energy: -216.521 where: short stacking energy: -95.411 Base-Backbone interact. energy: -1.091 local terms energy: -111.752832 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -29.945 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: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -206.571750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.571750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.571750 (E_RNA) where: Base-Base interactions energy: -125.818 where: short stacking energy: -61.160 Base-Backbone interact. energy: -0.072 local terms energy: -80.681952 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -12.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -107.483832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.483832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.483832 (E_RNA) where: Base-Base interactions energy: -39.507 where: short stacking energy: -39.507 Base-Backbone interact. energy: -0.963 local terms energy: -67.014262 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -13.347 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: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -108.666408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.666408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.666408 (E_RNA) where: Base-Base interactions energy: -36.424 where: short stacking energy: -35.399 Base-Backbone interact. energy: -0.632 local terms energy: -71.610534 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -391.305745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.305745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.305745 (E_RNA) where: Base-Base interactions energy: -267.375 where: short stacking energy: -115.949 Base-Backbone interact. energy: -0.004 local terms energy: -123.926385 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -389.215752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.215752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.215752 (E_RNA) where: Base-Base interactions energy: -260.340 where: short stacking energy: -123.364 Base-Backbone interact. energy: -0.076 local terms energy: -128.799818 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -39.283 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: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -381.083115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.083115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.083115 (E_RNA) where: Base-Base interactions energy: -266.410 where: short stacking energy: -112.132 Base-Backbone interact. energy: -0.782 local terms energy: -113.890824 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -14.606 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: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -349.412335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.412335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.412335 (E_RNA) where: Base-Base interactions energy: -248.439 where: short stacking energy: -101.191 Base-Backbone interact. energy: -0.679 local terms energy: -100.293753 where: bonds (distance) C4'-P energy: -10.080 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -29.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -346.398790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.398790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.398790 (E_RNA) where: Base-Base interactions energy: -227.573 where: short stacking energy: -99.015 Base-Backbone interact. energy: -0.316 local terms energy: -118.509183 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -31.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -316.229327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.229327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.229327 (E_RNA) where: Base-Base interactions energy: -208.291 where: short stacking energy: -92.872 Base-Backbone interact. energy: -0.105 local terms energy: -107.834048 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -29.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -323.713616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.713616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.713616 (E_RNA) where: Base-Base interactions energy: -212.092 where: short stacking energy: -84.969 Base-Backbone interact. energy: -0.321 local terms energy: -111.301225 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -24.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -217.333174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.333174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.333174 (E_RNA) where: Base-Base interactions energy: -128.726 where: short stacking energy: -58.992 Base-Backbone interact. energy: -0.833 local terms energy: -87.774125 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -9.867 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: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -105.035202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.035202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.035202 (E_RNA) where: Base-Base interactions energy: -29.216 where: short stacking energy: -29.007 Base-Backbone interact. energy: -0.090 local terms energy: -75.728555 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -11.922 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: 326 Temperature: 1.350000 Total energy: -96.723564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.723564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.723564 (E_RNA) where: Base-Base interactions energy: -34.913 where: short stacking energy: -29.626 Base-Backbone interact. energy: -0.121 local terms energy: -61.690139 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -0.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -381.337845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.337845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.337845 (E_RNA) where: Base-Base interactions energy: -264.865 where: short stacking energy: -118.651 Base-Backbone interact. energy: 0.563 local terms energy: -117.035908 where: bonds (distance) C4'-P energy: -14.589 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -380.082718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.082718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.082718 (E_RNA) where: Base-Base interactions energy: -265.021 where: short stacking energy: -114.001 Base-Backbone interact. energy: -0.008 local terms energy: -115.054115 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -374.753417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.753417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.753417 (E_RNA) where: Base-Base interactions energy: -253.555 where: short stacking energy: -112.556 Base-Backbone interact. energy: -0.003 local terms energy: -121.195945 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -18.958 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: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -349.022029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.022029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.022029 (E_RNA) where: Base-Base interactions energy: -240.928 where: short stacking energy: -100.038 Base-Backbone interact. energy: -0.631 local terms energy: -107.463348 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -25.464 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: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -332.567815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.567815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.567815 (E_RNA) where: Base-Base interactions energy: -229.600 where: short stacking energy: -93.576 Base-Backbone interact. energy: -0.172 local terms energy: -102.795792 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -330.951088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.951088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.951088 (E_RNA) where: Base-Base interactions energy: -214.625 where: short stacking energy: -83.586 Base-Backbone interact. energy: -0.023 local terms energy: -116.303027 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -29.183 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: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -321.804882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.804882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.804882 (E_RNA) where: Base-Base interactions energy: -229.920 where: short stacking energy: -98.785 Base-Backbone interact. energy: -0.124 local terms energy: -91.760862 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -22.624 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: 327 Temperature: 1.250000 Total energy: -232.330029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.330029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.330029 (E_RNA) where: Base-Base interactions energy: -136.840 where: short stacking energy: -71.359 Base-Backbone interact. energy: -0.188 local terms energy: -95.301344 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -119.616019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.616019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.616019 (E_RNA) where: Base-Base interactions energy: -45.624 where: short stacking energy: -38.589 Base-Backbone interact. energy: -0.302 local terms energy: -73.690013 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -6.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -111.080121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.080121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.080121 (E_RNA) where: Base-Base interactions energy: -34.408 where: short stacking energy: -34.408 Base-Backbone interact. energy: -0.044 local terms energy: -76.628282 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -6.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -382.984215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.984215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.984215 (E_RNA) where: Base-Base interactions energy: -269.622 where: short stacking energy: -121.085 Base-Backbone interact. energy: -0.161 local terms energy: -113.200831 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -384.051757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.051757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.051757 (E_RNA) where: Base-Base interactions energy: -262.085 where: short stacking energy: -120.005 Base-Backbone interact. energy: -0.723 local terms energy: -121.244264 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -333.298048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.298048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.298048 (E_RNA) where: Base-Base interactions energy: -219.483 where: short stacking energy: -87.178 Base-Backbone interact. energy: -0.263 local terms energy: -113.551671 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -25.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -370.774896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.774896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.774896 (E_RNA) where: Base-Base interactions energy: -265.169 where: short stacking energy: -116.573 Base-Backbone interact. energy: -0.001 local terms energy: -105.605224 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -313.031615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.031615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.031615 (E_RNA) where: Base-Base interactions energy: -221.132 where: short stacking energy: -88.527 Base-Backbone interact. energy: -0.143 local terms energy: -91.756903 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -327.936626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.936626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.936626 (E_RNA) where: Base-Base interactions energy: -224.724 where: short stacking energy: -92.128 Base-Backbone interact. energy: -0.133 local terms energy: -103.079515 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -307.718619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.718619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.718619 (E_RNA) where: Base-Base interactions energy: -207.412 where: short stacking energy: -77.048 Base-Backbone interact. energy: -0.174 local terms energy: -100.131778 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -23.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -245.431756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.431756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.431756 (E_RNA) where: Base-Base interactions energy: -156.575 where: short stacking energy: -64.035 Base-Backbone interact. energy: -1.538 local terms energy: -87.319085 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -11.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -124.063480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.063480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.063480 (E_RNA) where: Base-Base interactions energy: -54.053 where: short stacking energy: -25.166 Base-Backbone interact. energy: 0.224 local terms energy: -70.234794 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -114.600498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.600498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.600498 (E_RNA) where: Base-Base interactions energy: -39.519 where: short stacking energy: -35.313 Base-Backbone interact. energy: -0.173 local terms energy: -74.909045 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -11.441 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -8.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -385.148229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.148229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.148229 (E_RNA) where: Base-Base interactions energy: -259.541 where: short stacking energy: -119.049 Base-Backbone interact. energy: -0.229 local terms energy: -125.378034 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -378.891430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.891430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.891430 (E_RNA) where: Base-Base interactions energy: -255.632 where: short stacking energy: -117.792 Base-Backbone interact. energy: -1.340 local terms energy: -121.918590 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -344.151938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.151938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.151938 (E_RNA) where: Base-Base interactions energy: -238.680 where: short stacking energy: -89.209 Base-Backbone interact. energy: 2.569 local terms energy: -108.041525 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -23.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -362.597854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.597854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.597854 (E_RNA) where: Base-Base interactions energy: -246.634 where: short stacking energy: -111.737 Base-Backbone interact. energy: -0.591 local terms energy: -115.373093 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -33.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -322.763212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.763212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.763212 (E_RNA) where: Base-Base interactions energy: -218.869 where: short stacking energy: -90.463 Base-Backbone interact. energy: -0.403 local terms energy: -103.490570 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -18.465 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -26.815 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: 329 Temperature: 1.150000 Total energy: -321.715248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.715248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.715248 (E_RNA) where: Base-Base interactions energy: -216.228 where: short stacking energy: -74.188 Base-Backbone interact. energy: 0.258 local terms energy: -105.745550 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -25.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -305.816485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.816485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.816485 (E_RNA) where: Base-Base interactions energy: -187.863 where: short stacking energy: -90.135 Base-Backbone interact. energy: -0.263 local terms energy: -117.690489 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -227.472478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.472478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.472478 (E_RNA) where: Base-Base interactions energy: -143.405 where: short stacking energy: -71.007 Base-Backbone interact. energy: -0.366 local terms energy: -83.701653 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -12.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -140.898732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.898732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.898732 (E_RNA) where: Base-Base interactions energy: -68.566 where: short stacking energy: -36.012 Base-Backbone interact. energy: 1.750 local terms energy: -74.081957 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -5.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -104.818960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.818960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.818960 (E_RNA) where: Base-Base interactions energy: -33.081 where: short stacking energy: -32.661 Base-Backbone interact. energy: -0.355 local terms energy: -71.383231 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -3.598 tors. eta vs tors. theta energy: -2.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -394.985176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.985176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.985176 (E_RNA) where: Base-Base interactions energy: -276.167 where: short stacking energy: -122.225 Base-Backbone interact. energy: -0.116 local terms energy: -118.701478 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -387.433800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.433800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.433800 (E_RNA) where: Base-Base interactions energy: -258.550 where: short stacking energy: -116.781 Base-Backbone interact. energy: -0.001 local terms energy: -128.883273 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -15.778 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: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -384.251613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.251613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.251613 (E_RNA) where: Base-Base interactions energy: -257.984 where: short stacking energy: -114.661 Base-Backbone interact. energy: -0.059 local terms energy: -126.208069 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -323.699535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.699535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.699535 (E_RNA) where: Base-Base interactions energy: -229.333 where: short stacking energy: -88.702 Base-Backbone interact. energy: -0.235 local terms energy: -94.131647 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -24.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -321.633360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.633360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.633360 (E_RNA) where: Base-Base interactions energy: -223.500 where: short stacking energy: -96.003 Base-Backbone interact. energy: -0.852 local terms energy: -97.281461 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -320.352455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.352455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.352455 (E_RNA) where: Base-Base interactions energy: -217.288 where: short stacking energy: -87.590 Base-Backbone interact. energy: -0.047 local terms energy: -103.017201 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -25.820 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: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -300.722811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.722811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.722811 (E_RNA) where: Base-Base interactions energy: -200.931 where: short stacking energy: -84.603 Base-Backbone interact. energy: -0.113 local terms energy: -99.678279 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -22.761 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: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -222.170278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.170278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.170278 (E_RNA) where: Base-Base interactions energy: -136.593 where: short stacking energy: -63.682 Base-Backbone interact. energy: -0.887 local terms energy: -84.690392 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -8.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -119.774168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.774168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.774168 (E_RNA) where: Base-Base interactions energy: -44.213 where: short stacking energy: -29.357 Base-Backbone interact. energy: 0.692 local terms energy: -76.253872 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -5.189 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: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -104.959023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.959023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.959023 (E_RNA) where: Base-Base interactions energy: -45.363 where: short stacking energy: -28.783 Base-Backbone interact. energy: -0.093 local terms energy: -59.502270 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -0.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -381.689621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.689621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.689621 (E_RNA) where: Base-Base interactions energy: -251.795 where: short stacking energy: -108.316 Base-Backbone interact. energy: -0.003 local terms energy: -129.892025 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -392.076230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.076230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.076230 (E_RNA) where: Base-Base interactions energy: -267.777 where: short stacking energy: -118.575 Base-Backbone interact. energy: -0.102 local terms energy: -124.197593 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -385.452243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.452243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.452243 (E_RNA) where: Base-Base interactions energy: -255.441 where: short stacking energy: -114.927 Base-Backbone interact. energy: -0.241 local terms energy: -129.770104 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -327.631224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.631224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.631224 (E_RNA) where: Base-Base interactions energy: -227.077 where: short stacking energy: -88.452 Base-Backbone interact. energy: -0.153 local terms energy: -100.401099 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -23.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -325.276500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.276500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.276500 (E_RNA) where: Base-Base interactions energy: -214.212 where: short stacking energy: -87.671 Base-Backbone interact. energy: -0.903 local terms energy: -110.161450 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -27.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -315.778286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.778286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.778286 (E_RNA) where: Base-Base interactions energy: -220.910 where: short stacking energy: -88.730 Base-Backbone interact. energy: -0.236 local terms energy: -94.631564 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -22.232 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: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -279.574848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.574848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.574848 (E_RNA) where: Base-Base interactions energy: -183.078 where: short stacking energy: -70.069 Base-Backbone interact. energy: -0.192 local terms energy: -96.304399 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -16.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -219.469034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.469034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.469034 (E_RNA) where: Base-Base interactions energy: -134.127 where: short stacking energy: -63.243 Base-Backbone interact. energy: 1.358 local terms energy: -86.699752 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -11.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -112.806729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.806729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.806729 (E_RNA) where: Base-Base interactions energy: -41.128 where: short stacking energy: -25.842 Base-Backbone interact. energy: -0.186 local terms energy: -71.492800 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -5.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -116.041296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.041296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.041296 (E_RNA) where: Base-Base interactions energy: -51.272 where: short stacking energy: -42.382 Base-Backbone interact. energy: -0.033 local terms energy: -64.736529 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -11.546 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -0.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -395.518561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.518561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.518561 (E_RNA) where: Base-Base interactions energy: -270.655 where: short stacking energy: -119.897 Base-Backbone interact. energy: -0.045 local terms energy: -124.817597 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -377.049469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.049469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.049469 (E_RNA) where: Base-Base interactions energy: -260.750 where: short stacking energy: -117.380 Base-Backbone interact. energy: -0.007 local terms energy: -116.292364 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -375.689261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.689261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.689261 (E_RNA) where: Base-Base interactions energy: -252.960 where: short stacking energy: -119.930 Base-Backbone interact. energy: -0.419 local terms energy: -122.310608 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -36.640 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: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -334.529250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.529250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.529250 (E_RNA) where: Base-Base interactions energy: -228.258 where: short stacking energy: -99.879 Base-Backbone interact. energy: -0.044 local terms energy: -106.227170 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -29.640 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: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -329.846495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.846495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.846495 (E_RNA) where: Base-Base interactions energy: -223.700 where: short stacking energy: -89.289 Base-Backbone interact. energy: -0.116 local terms energy: -106.030577 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -27.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -316.537918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.537918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.537918 (E_RNA) where: Base-Base interactions energy: -203.639 where: short stacking energy: -81.287 Base-Backbone interact. energy: -1.892 local terms energy: -111.007089 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -27.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -277.217425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.217425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.217425 (E_RNA) where: Base-Base interactions energy: -185.147 where: short stacking energy: -75.123 Base-Backbone interact. energy: -1.201 local terms energy: -90.868638 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -19.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -213.831294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.831294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.831294 (E_RNA) where: Base-Base interactions energy: -139.129 where: short stacking energy: -53.484 Base-Backbone interact. energy: 2.142 local terms energy: -76.844962 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -9.284 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: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -128.749304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.749304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.749304 (E_RNA) where: Base-Base interactions energy: -52.762 where: short stacking energy: -37.886 Base-Backbone interact. energy: 0.589 local terms energy: -76.576791 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -17.383 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: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -115.497573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.497573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.497573 (E_RNA) where: Base-Base interactions energy: -39.412 where: short stacking energy: -29.674 Base-Backbone interact. energy: 0.342 local terms energy: -76.427233 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -2.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -398.307142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.307142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.307142 (E_RNA) where: Base-Base interactions energy: -273.498 where: short stacking energy: -125.058 Base-Backbone interact. energy: -0.411 local terms energy: -124.397893 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -381.099134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.099134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.099134 (E_RNA) where: Base-Base interactions energy: -257.569 where: short stacking energy: -117.874 Base-Backbone interact. energy: -0.363 local terms energy: -123.167077 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -35.584 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: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -383.360558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.360558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.360558 (E_RNA) where: Base-Base interactions energy: -261.307 where: short stacking energy: -123.448 Base-Backbone interact. energy: 0.547 local terms energy: -122.600327 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -35.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -337.370581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.370581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.370581 (E_RNA) where: Base-Base interactions energy: -229.093 where: short stacking energy: -101.362 Base-Backbone interact. energy: 0.381 local terms energy: -108.659235 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -337.183722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.183722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.183722 (E_RNA) where: Base-Base interactions energy: -237.725 where: short stacking energy: -101.060 Base-Backbone interact. energy: -0.173 local terms energy: -99.285023 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -31.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -300.819071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.819071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.819071 (E_RNA) where: Base-Base interactions energy: -196.369 where: short stacking energy: -89.346 Base-Backbone interact. energy: -0.205 local terms energy: -104.245451 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -24.477 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: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -302.651328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.651328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.651328 (E_RNA) where: Base-Base interactions energy: -207.355 where: short stacking energy: -89.800 Base-Backbone interact. energy: -0.053 local terms energy: -95.243724 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -24.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -120.125108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.125108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.125108 (E_RNA) where: Base-Base interactions energy: -52.177 where: short stacking energy: -49.076 Base-Backbone interact. energy: 0.068 local terms energy: -68.016735 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -197.848495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.848495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.848495 (E_RNA) where: Base-Base interactions energy: -123.390 where: short stacking energy: -53.583 Base-Backbone interact. energy: -0.443 local terms energy: -74.015515 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -3.854 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: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -105.736469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.736469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.736469 (E_RNA) where: Base-Base interactions energy: -35.146 where: short stacking energy: -32.852 Base-Backbone interact. energy: -0.474 local terms energy: -70.116862 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -0.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -396.132504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.132504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.132504 (E_RNA) where: Base-Base interactions energy: -272.599 where: short stacking energy: -124.191 Base-Backbone interact. energy: 0.634 local terms energy: -124.168174 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -34.534 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: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -391.246568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.246568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.246568 (E_RNA) where: Base-Base interactions energy: -256.187 where: short stacking energy: -121.213 Base-Backbone interact. energy: -0.173 local terms energy: -134.886294 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -378.830097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.830097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.830097 (E_RNA) where: Base-Base interactions energy: -255.749 where: short stacking energy: -109.305 Base-Backbone interact. energy: -0.328 local terms energy: -122.753227 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -18.766 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: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -329.695838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.695838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.695838 (E_RNA) where: Base-Base interactions energy: -230.485 where: short stacking energy: -105.860 Base-Backbone interact. energy: -0.540 local terms energy: -98.670847 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -326.891994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.891994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.891994 (E_RNA) where: Base-Base interactions energy: -219.545 where: short stacking energy: -91.069 Base-Backbone interact. energy: -0.007 local terms energy: -107.339977 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -29.495 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: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -324.814815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.814815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.814815 (E_RNA) where: Base-Base interactions energy: -224.841 where: short stacking energy: -88.634 Base-Backbone interact. energy: -0.111 local terms energy: -99.862743 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -26.741 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: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -301.149479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.149479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.149479 (E_RNA) where: Base-Base interactions energy: -212.075 where: short stacking energy: -96.375 Base-Backbone interact. energy: -0.537 local terms energy: -88.538013 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -131.850508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.850508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.850508 (E_RNA) where: Base-Base interactions energy: -52.136 where: short stacking energy: -39.924 Base-Backbone interact. energy: 2.407 local terms energy: -82.121800 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -5.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -207.498647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.498647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.498647 (E_RNA) where: Base-Base interactions energy: -126.392 where: short stacking energy: -68.089 Base-Backbone interact. energy: -0.059 local terms energy: -81.047608 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: -16.625 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: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -107.475430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.475430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.475430 (E_RNA) where: Base-Base interactions energy: -39.830 where: short stacking energy: -24.527 Base-Backbone interact. energy: -0.577 local terms energy: -67.068766 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: 2.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -388.627434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.627434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.627434 (E_RNA) where: Base-Base interactions energy: -261.786 where: short stacking energy: -120.950 Base-Backbone interact. energy: -0.422 local terms energy: -126.419421 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -385.221753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.221753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.221753 (E_RNA) where: Base-Base interactions energy: -268.854 where: short stacking energy: -114.229 Base-Backbone interact. energy: -0.002 local terms energy: -116.366067 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -377.773673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.773673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.773673 (E_RNA) where: Base-Base interactions energy: -258.882 where: short stacking energy: -110.378 Base-Backbone interact. energy: -0.004 local terms energy: -118.887973 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -14.464 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: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -340.157228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.157228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.157228 (E_RNA) where: Base-Base interactions energy: -229.777 where: short stacking energy: -95.734 Base-Backbone interact. energy: -0.693 local terms energy: -109.686578 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -324.426337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.426337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.426337 (E_RNA) where: Base-Base interactions energy: -217.351 where: short stacking energy: -92.410 Base-Backbone interact. energy: -0.156 local terms energy: -106.918673 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -31.307 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: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -299.269498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.269498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.269498 (E_RNA) where: Base-Base interactions energy: -207.150 where: short stacking energy: -80.537 Base-Backbone interact. energy: 1.125 local terms energy: -93.244989 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -23.777 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: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -285.663719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.663719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.663719 (E_RNA) where: Base-Base interactions energy: -187.790 where: short stacking energy: -78.242 Base-Backbone interact. energy: -0.678 local terms energy: -97.195460 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -19.239 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: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -241.500031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.500031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.500031 (E_RNA) where: Base-Base interactions energy: -150.154 where: short stacking energy: -75.572 Base-Backbone interact. energy: -1.282 local terms energy: -90.063464 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -20.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -104.701940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.701940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.701940 (E_RNA) where: Base-Base interactions energy: -32.584 where: short stacking energy: -31.728 Base-Backbone interact. energy: -0.773 local terms energy: -71.344969 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -11.401 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: 0.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -103.472715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.472715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.472715 (E_RNA) where: Base-Base interactions energy: -37.626 where: short stacking energy: -29.481 Base-Backbone interact. energy: -0.893 local terms energy: -64.953823 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: 3.597 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: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -391.493971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.493971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.493971 (E_RNA) where: Base-Base interactions energy: -269.536 where: short stacking energy: -125.863 Base-Backbone interact. energy: -0.342 local terms energy: -121.616322 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -387.387152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.387152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.387152 (E_RNA) where: Base-Base interactions energy: -263.691 where: short stacking energy: -122.362 Base-Backbone interact. energy: -0.039 local terms energy: -123.656995 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -349.981749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.981749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.981749 (E_RNA) where: Base-Base interactions energy: -233.041 where: short stacking energy: -102.290 Base-Backbone interact. energy: -0.011 local terms energy: -116.929582 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -33.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -368.494825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.494825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.494825 (E_RNA) where: Base-Base interactions energy: -252.852 where: short stacking energy: -109.355 Base-Backbone interact. energy: -0.182 local terms energy: -115.461090 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -28.715 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: 336 Temperature: 1.100000 Total energy: -314.973777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.973777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.973777 (E_RNA) where: Base-Base interactions energy: -201.263 where: short stacking energy: -94.224 Base-Backbone interact. energy: -0.054 local terms energy: -113.656935 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -29.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -327.615660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.615660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.615660 (E_RNA) where: Base-Base interactions energy: -223.760 where: short stacking energy: -89.967 Base-Backbone interact. energy: -0.321 local terms energy: -103.534106 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -311.758422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.758422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.758422 (E_RNA) where: Base-Base interactions energy: -205.003 where: short stacking energy: -81.374 Base-Backbone interact. energy: 0.978 local terms energy: -107.733110 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -25.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -280.315238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.315238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.315238 (E_RNA) where: Base-Base interactions energy: -184.240 where: short stacking energy: -74.276 Base-Backbone interact. energy: -0.263 local terms energy: -95.812493 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -22.059 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: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -110.225890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.225890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.225890 (E_RNA) where: Base-Base interactions energy: -48.837 where: short stacking energy: -34.170 Base-Backbone interact. energy: -0.633 local terms energy: -60.755747 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -11.482 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -97.891322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.891322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.891322 (E_RNA) where: Base-Base interactions energy: -35.364 where: short stacking energy: -17.762 Base-Backbone interact. energy: -0.269 local terms energy: -62.258422 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: 3.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -392.206307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.206307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.206307 (E_RNA) where: Base-Base interactions energy: -263.559 where: short stacking energy: -118.686 Base-Backbone interact. energy: -0.168 local terms energy: -128.479119 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -379.508275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.508275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.508275 (E_RNA) where: Base-Base interactions energy: -254.496 where: short stacking energy: -117.077 Base-Backbone interact. energy: -0.641 local terms energy: -124.370945 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -39.186 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: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -347.697533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.697533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.697533 (E_RNA) where: Base-Base interactions energy: -231.854 where: short stacking energy: -97.769 Base-Backbone interact. energy: -0.235 local terms energy: -115.608779 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -30.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -309.597784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.597784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.597784 (E_RNA) where: Base-Base interactions energy: -199.560 where: short stacking energy: -84.805 Base-Backbone interact. energy: -0.080 local terms energy: -109.957896 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -25.773 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: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -350.762095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.762095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.762095 (E_RNA) where: Base-Base interactions energy: -241.077 where: short stacking energy: -108.689 Base-Backbone interact. energy: -0.085 local terms energy: -109.600682 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -328.282236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.282236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.282236 (E_RNA) where: Base-Base interactions energy: -209.654 where: short stacking energy: -90.260 Base-Backbone interact. energy: 0.101 local terms energy: -118.729665 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -31.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -320.386512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.386512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.386512 (E_RNA) where: Base-Base interactions energy: -212.151 where: short stacking energy: -86.495 Base-Backbone interact. energy: -0.600 local terms energy: -107.635724 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -31.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -293.656791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.656791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.656791 (E_RNA) where: Base-Base interactions energy: -193.333 where: short stacking energy: -83.236 Base-Backbone interact. energy: -0.402 local terms energy: -99.922114 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -110.252936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.252936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.252936 (E_RNA) where: Base-Base interactions energy: -38.868 where: short stacking energy: -39.537 Base-Backbone interact. energy: -0.151 local terms energy: -71.234034 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -3.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -121.817983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.817983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.817983 (E_RNA) where: Base-Base interactions energy: -53.356 where: short stacking energy: -32.126 Base-Backbone interact. energy: -2.342 local terms energy: -66.120569 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -12.168 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: 3.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -397.327521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.327521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.327521 (E_RNA) where: Base-Base interactions energy: -275.087 where: short stacking energy: -122.097 Base-Backbone interact. energy: -1.513 local terms energy: -120.727183 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -390.318451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.318451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.318451 (E_RNA) where: Base-Base interactions energy: -265.077 where: short stacking energy: -120.127 Base-Backbone interact. energy: -0.009 local terms energy: -125.233230 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -364.149599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.149599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.149599 (E_RNA) where: Base-Base interactions energy: -248.534 where: short stacking energy: -111.050 Base-Backbone interact. energy: -0.019 local terms energy: -115.597427 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -33.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -332.930744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.930744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.930744 (E_RNA) where: Base-Base interactions energy: -217.706 where: short stacking energy: -87.851 Base-Backbone interact. energy: -0.273 local terms energy: -114.951317 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -352.331506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.331506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.331506 (E_RNA) where: Base-Base interactions energy: -234.167 where: short stacking energy: -105.162 Base-Backbone interact. energy: -1.228 local terms energy: -116.936948 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -319.979037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.979037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.979037 (E_RNA) where: Base-Base interactions energy: -220.423 where: short stacking energy: -87.703 Base-Backbone interact. energy: -0.816 local terms energy: -98.740476 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -304.958813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.958813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.958813 (E_RNA) where: Base-Base interactions energy: -213.322 where: short stacking energy: -93.511 Base-Backbone interact. energy: -0.098 local terms energy: -91.538913 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -305.329100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.329100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.329100 (E_RNA) where: Base-Base interactions energy: -203.354 where: short stacking energy: -90.196 Base-Backbone interact. energy: -0.016 local terms energy: -101.959597 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -27.998 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: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -128.177270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.177270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.177270 (E_RNA) where: Base-Base interactions energy: -55.181 where: short stacking energy: -42.647 Base-Backbone interact. energy: -0.315 local terms energy: -72.681604 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -6.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -107.609206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.609206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.609206 (E_RNA) where: Base-Base interactions energy: -41.274 where: short stacking energy: -22.784 Base-Backbone interact. energy: 1.462 local terms energy: -67.797749 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: 1.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -397.175090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.175090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.175090 (E_RNA) where: Base-Base interactions energy: -262.532 where: short stacking energy: -125.943 Base-Backbone interact. energy: -0.323 local terms energy: -134.319935 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -379.043274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.043274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.043274 (E_RNA) where: Base-Base interactions energy: -258.580 where: short stacking energy: -107.493 Base-Backbone interact. energy: -0.401 local terms energy: -120.062534 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -358.433293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.433293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.433293 (E_RNA) where: Base-Base interactions energy: -247.818 where: short stacking energy: -95.925 Base-Backbone interact. energy: -0.734 local terms energy: -109.881829 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -365.216819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.216819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.216819 (E_RNA) where: Base-Base interactions energy: -245.787 where: short stacking energy: -109.176 Base-Backbone interact. energy: -0.871 local terms energy: -118.559272 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -15.447 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: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -318.252389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.252389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.252389 (E_RNA) where: Base-Base interactions energy: -217.019 where: short stacking energy: -90.619 Base-Backbone interact. energy: 1.371 local terms energy: -102.604573 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -28.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -316.815373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.815373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.815373 (E_RNA) where: Base-Base interactions energy: -216.698 where: short stacking energy: -78.428 Base-Backbone interact. energy: -0.399 local terms energy: -99.718621 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -23.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -319.662326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.662326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.662326 (E_RNA) where: Base-Base interactions energy: -225.135 where: short stacking energy: -98.272 Base-Backbone interact. energy: -0.357 local terms energy: -94.170895 where: bonds (distance) C4'-P energy: -11.769 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -27.324 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: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -293.039710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.039710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.039710 (E_RNA) where: Base-Base interactions energy: -199.138 where: short stacking energy: -88.348 Base-Backbone interact. energy: -0.359 local terms energy: -93.543256 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -20.751 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: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -115.760270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.760270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.760270 (E_RNA) where: Base-Base interactions energy: -39.838 where: short stacking energy: -28.183 Base-Backbone interact. energy: -1.258 local terms energy: -74.664089 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -8.741 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: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -115.336902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.336902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.336902 (E_RNA) where: Base-Base interactions energy: -40.466 where: short stacking energy: -31.393 Base-Backbone interact. energy: -0.229 local terms energy: -74.642402 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -2.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -394.250128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.250128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.250128 (E_RNA) where: Base-Base interactions energy: -271.277 where: short stacking energy: -127.975 Base-Backbone interact. energy: -0.025 local terms energy: -122.947390 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -383.164699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.164699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.164699 (E_RNA) where: Base-Base interactions energy: -263.280 where: short stacking energy: -117.310 Base-Backbone interact. energy: -0.005 local terms energy: -119.879669 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -367.268396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.268396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.268396 (E_RNA) where: Base-Base interactions energy: -253.040 where: short stacking energy: -116.594 Base-Backbone interact. energy: -0.048 local terms energy: -114.180464 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -352.291651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.291651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.291651 (E_RNA) where: Base-Base interactions energy: -237.875 where: short stacking energy: -95.458 Base-Backbone interact. energy: -0.151 local terms energy: -114.265539 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -28.240 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: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -338.448826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.448826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.448826 (E_RNA) where: Base-Base interactions energy: -237.705 where: short stacking energy: -105.259 Base-Backbone interact. energy: -0.205 local terms energy: -100.538956 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -313.854588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.854588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.854588 (E_RNA) where: Base-Base interactions energy: -211.453 where: short stacking energy: -91.817 Base-Backbone interact. energy: -0.282 local terms energy: -102.119738 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -21.908 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: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -307.394739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.394739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.394739 (E_RNA) where: Base-Base interactions energy: -209.013 where: short stacking energy: -83.852 Base-Backbone interact. energy: -0.543 local terms energy: -97.838908 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -303.539067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.539067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.539067 (E_RNA) where: Base-Base interactions energy: -208.048 where: short stacking energy: -77.525 Base-Backbone interact. energy: -0.748 local terms energy: -94.742575 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -10.956 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: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -109.375554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.375554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.375554 (E_RNA) where: Base-Base interactions energy: -42.645 where: short stacking energy: -32.387 Base-Backbone interact. energy: -0.465 local terms energy: -66.265755 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -9.205 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: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -112.930899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.930899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.930899 (E_RNA) where: Base-Base interactions energy: -43.294 where: short stacking energy: -39.086 Base-Backbone interact. energy: -0.397 local terms energy: -69.240439 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -2.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -390.007669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.007669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.007669 (E_RNA) where: Base-Base interactions energy: -267.617 where: short stacking energy: -115.107 Base-Backbone interact. energy: -0.011 local terms energy: -122.380238 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -17.247 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: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -375.647427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.647427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.647427 (E_RNA) where: Base-Base interactions energy: -250.394 where: short stacking energy: -117.513 Base-Backbone interact. energy: -0.072 local terms energy: -125.181866 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -380.154835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.154835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.154835 (E_RNA) where: Base-Base interactions energy: -255.892 where: short stacking energy: -118.137 Base-Backbone interact. energy: -0.943 local terms energy: -123.319834 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -355.000198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.000198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.000198 (E_RNA) where: Base-Base interactions energy: -237.043 where: short stacking energy: -95.082 Base-Backbone interact. energy: -0.367 local terms energy: -117.590947 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -32.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -318.326232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.326232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.326232 (E_RNA) where: Base-Base interactions energy: -228.925 where: short stacking energy: -87.910 Base-Backbone interact. energy: -0.200 local terms energy: -89.201220 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -23.554 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: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -332.332940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.332940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.332940 (E_RNA) where: Base-Base interactions energy: -222.151 where: short stacking energy: -88.272 Base-Backbone interact. energy: -0.003 local terms energy: -110.178396 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -28.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -312.725794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.725794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.725794 (E_RNA) where: Base-Base interactions energy: -217.080 where: short stacking energy: -90.860 Base-Backbone interact. energy: -1.016 local terms energy: -94.629375 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -10.273 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -30.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -320.815225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.815225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.815225 (E_RNA) where: Base-Base interactions energy: -227.277 where: short stacking energy: -86.554 Base-Backbone interact. energy: -0.290 local terms energy: -93.248769 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -24.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -113.472140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.472140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.472140 (E_RNA) where: Base-Base interactions energy: -42.276 where: short stacking energy: -37.026 Base-Backbone interact. energy: -0.605 local terms energy: -70.591303 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -2.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -118.945168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.945168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.945168 (E_RNA) where: Base-Base interactions energy: -48.778 where: short stacking energy: -41.014 Base-Backbone interact. energy: -0.773 local terms energy: -69.394581 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -388.841705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.841705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.841705 (E_RNA) where: Base-Base interactions energy: -262.436 where: short stacking energy: -117.384 Base-Backbone interact. energy: -0.085 local terms energy: -126.319939 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -379.195402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.195402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.195402 (E_RNA) where: Base-Base interactions energy: -252.444 where: short stacking energy: -111.234 Base-Backbone interact. energy: -0.006 local terms energy: -126.744764 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -33.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -354.219019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.219019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.219019 (E_RNA) where: Base-Base interactions energy: -253.381 where: short stacking energy: -98.030 Base-Backbone interact. energy: -0.160 local terms energy: -100.678144 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -22.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -382.291913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.291913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.291913 (E_RNA) where: Base-Base interactions energy: -257.707 where: short stacking energy: -112.344 Base-Backbone interact. energy: -0.042 local terms energy: -124.543301 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -353.368951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.368951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.368951 (E_RNA) where: Base-Base interactions energy: -236.526 where: short stacking energy: -100.134 Base-Backbone interact. energy: -0.117 local terms energy: -116.726118 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -29.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -311.497765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.497765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.497765 (E_RNA) where: Base-Base interactions energy: -205.861 where: short stacking energy: -91.848 Base-Backbone interact. energy: -0.823 local terms energy: -104.813981 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -23.572 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: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -321.585212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.585212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.585212 (E_RNA) where: Base-Base interactions energy: -205.634 where: short stacking energy: -94.424 Base-Backbone interact. energy: -0.236 local terms energy: -115.715519 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -274.938336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.938336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.938336 (E_RNA) where: Base-Base interactions energy: -179.077 where: short stacking energy: -73.117 Base-Backbone interact. energy: -0.709 local terms energy: -95.151461 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -14.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -127.245981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.245981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.245981 (E_RNA) where: Base-Base interactions energy: -59.062 where: short stacking energy: -49.229 Base-Backbone interact. energy: -0.822 local terms energy: -67.362741 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -11.602 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -5.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -112.851526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.851526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.851526 (E_RNA) where: Base-Base interactions energy: -31.612 where: short stacking energy: -31.481 Base-Backbone interact. energy: -0.319 local terms energy: -80.920175 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -380.565051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.565051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.565051 (E_RNA) where: Base-Base interactions energy: -256.923 where: short stacking energy: -113.410 Base-Backbone interact. energy: 0.306 local terms energy: -123.947860 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -361.168343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.168343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.168343 (E_RNA) where: Base-Base interactions energy: -248.150 where: short stacking energy: -102.356 Base-Backbone interact. energy: -0.201 local terms energy: -112.817897 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -376.989546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.989546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.989546 (E_RNA) where: Base-Base interactions energy: -251.095 where: short stacking energy: -114.163 Base-Backbone interact. energy: -0.297 local terms energy: -125.597790 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -382.145734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.145734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.145734 (E_RNA) where: Base-Base interactions energy: -261.219 where: short stacking energy: -119.021 Base-Backbone interact. energy: -0.493 local terms energy: -120.434105 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -365.965347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.965347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.965347 (E_RNA) where: Base-Base interactions energy: -244.034 where: short stacking energy: -99.021 Base-Backbone interact. energy: -0.249 local terms energy: -121.682728 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -313.764365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.764365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.764365 (E_RNA) where: Base-Base interactions energy: -205.900 where: short stacking energy: -86.099 Base-Backbone interact. energy: -0.578 local terms energy: -107.287089 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -28.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -271.805333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.805333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.805333 (E_RNA) where: Base-Base interactions energy: -189.652 where: short stacking energy: -86.157 Base-Backbone interact. energy: 0.050 local terms energy: -82.203506 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -18.271 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: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -287.699937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.699937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.699937 (E_RNA) where: Base-Base interactions energy: -182.253 where: short stacking energy: -80.716 Base-Backbone interact. energy: -0.305 local terms energy: -105.141266 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -20.106 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: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -115.421762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.421762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.421762 (E_RNA) where: Base-Base interactions energy: -60.042 where: short stacking energy: -21.654 Base-Backbone interact. energy: 1.758 local terms energy: -57.138354 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: 8.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -109.687022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.687022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.687022 (E_RNA) where: Base-Base interactions energy: -44.508 where: short stacking energy: -42.079 Base-Backbone interact. energy: -1.236 local terms energy: -63.942807 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -1.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -398.689126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.689126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.689126 (E_RNA) where: Base-Base interactions energy: -278.024 where: short stacking energy: -124.161 Base-Backbone interact. energy: -0.604 local terms energy: -120.061519 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -362.772597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.772597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.772597 (E_RNA) where: Base-Base interactions energy: -248.119 where: short stacking energy: -102.889 Base-Backbone interact. energy: -0.248 local terms energy: -114.405552 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -381.920365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.920365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.920365 (E_RNA) where: Base-Base interactions energy: -258.199 where: short stacking energy: -114.331 Base-Backbone interact. energy: -0.637 local terms energy: -123.085268 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -379.986312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.986312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.986312 (E_RNA) where: Base-Base interactions energy: -262.589 where: short stacking energy: -122.633 Base-Backbone interact. energy: -0.544 local terms energy: -116.853239 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -370.144358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.144358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.144358 (E_RNA) where: Base-Base interactions energy: -239.616 where: short stacking energy: -105.937 Base-Backbone interact. energy: -1.093 local terms energy: -129.435482 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -16.312 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: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -310.463883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.463883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.463883 (E_RNA) where: Base-Base interactions energy: -213.531 where: short stacking energy: -85.021 Base-Backbone interact. energy: -0.748 local terms energy: -96.184837 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -301.881039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.881039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.881039 (E_RNA) where: Base-Base interactions energy: -208.975 where: short stacking energy: -93.765 Base-Backbone interact. energy: -0.173 local terms energy: -92.732772 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -298.067399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.067399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.067399 (E_RNA) where: Base-Base interactions energy: -210.865 where: short stacking energy: -90.373 Base-Backbone interact. energy: -0.012 local terms energy: -87.189898 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -23.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -122.534610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.534610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.534610 (E_RNA) where: Base-Base interactions energy: -51.316 where: short stacking energy: -40.244 Base-Backbone interact. energy: -0.159 local terms energy: -71.059840 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -12.042 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: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -117.845883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.845883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.845883 (E_RNA) where: Base-Base interactions energy: -46.778 where: short stacking energy: -22.582 Base-Backbone interact. energy: -0.615 local terms energy: -70.453715 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: 1.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -399.650378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.650378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.650378 (E_RNA) where: Base-Base interactions energy: -269.418 where: short stacking energy: -119.961 Base-Backbone interact. energy: -0.216 local terms energy: -130.016282 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -396.023712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.023712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.023712 (E_RNA) where: Base-Base interactions energy: -260.940 where: short stacking energy: -115.780 Base-Backbone interact. energy: -0.089 local terms energy: -134.994719 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -360.762069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.762069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.762069 (E_RNA) where: Base-Base interactions energy: -249.215 where: short stacking energy: -104.677 Base-Backbone interact. energy: -0.241 local terms energy: -111.306482 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -30.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -375.209076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.209076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.209076 (E_RNA) where: Base-Base interactions energy: -266.687 where: short stacking energy: -117.044 Base-Backbone interact. energy: -0.538 local terms energy: -107.984836 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -13.295 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: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -363.345184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.345184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.345184 (E_RNA) where: Base-Base interactions energy: -240.723 where: short stacking energy: -102.810 Base-Backbone interact. energy: -0.294 local terms energy: -122.327697 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -30.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -316.346055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.346055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.346055 (E_RNA) where: Base-Base interactions energy: -224.214 where: short stacking energy: -88.801 Base-Backbone interact. energy: -0.391 local terms energy: -91.741481 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -288.412969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.412969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.412969 (E_RNA) where: Base-Base interactions energy: -192.758 where: short stacking energy: -80.367 Base-Backbone interact. energy: -0.025 local terms energy: -95.630567 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -22.525 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: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -319.217274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.217274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.217274 (E_RNA) where: Base-Base interactions energy: -225.395 where: short stacking energy: -93.675 Base-Backbone interact. energy: -0.045 local terms energy: -93.778066 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -25.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -113.626998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.626998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.626998 (E_RNA) where: Base-Base interactions energy: -45.520 where: short stacking energy: -40.482 Base-Backbone interact. energy: -0.205 local terms energy: -67.902049 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: 0.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -114.561664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.561664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.561664 (E_RNA) where: Base-Base interactions energy: -46.795 where: short stacking energy: -34.147 Base-Backbone interact. energy: -0.128 local terms energy: -67.638471 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -7.345 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: 1, replica: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -401.450940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.450940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.450940 (E_RNA) where: Base-Base interactions energy: -269.615 where: short stacking energy: -121.827 Base-Backbone interact. energy: -1.010 local terms energy: -130.825912 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -39.328 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: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -396.194281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.194281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.194281 (E_RNA) where: Base-Base interactions energy: -269.256 where: short stacking energy: -120.289 Base-Backbone interact. energy: 1.698 local terms energy: -128.636188 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -374.709180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.709180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.709180 (E_RNA) where: Base-Base interactions energy: -258.081 where: short stacking energy: -114.441 Base-Backbone interact. energy: -0.004 local terms energy: -116.624037 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -339.511566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.511566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.511566 (E_RNA) where: Base-Base interactions energy: -217.551 where: short stacking energy: -97.709 Base-Backbone interact. energy: -0.025 local terms energy: -121.935718 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -31.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -357.102921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.102921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.102921 (E_RNA) where: Base-Base interactions energy: -242.717 where: short stacking energy: -107.145 Base-Backbone interact. energy: -0.506 local terms energy: -113.880304 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -16.376 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: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -318.221601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.221601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.221601 (E_RNA) where: Base-Base interactions energy: -212.835 where: short stacking energy: -87.044 Base-Backbone interact. energy: -0.531 local terms energy: -104.854771 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -315.352246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.352246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.352246 (E_RNA) where: Base-Base interactions energy: -223.697 where: short stacking energy: -86.084 Base-Backbone interact. energy: -0.136 local terms energy: -91.520113 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -23.317 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: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -273.430217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.430217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.430217 (E_RNA) where: Base-Base interactions energy: -171.896 where: short stacking energy: -82.605 Base-Backbone interact. energy: -0.005 local terms energy: -101.528979 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -129.745180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.745180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.745180 (E_RNA) where: Base-Base interactions energy: -69.104 where: short stacking energy: -38.770 Base-Backbone interact. energy: 0.446 local terms energy: -61.087052 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -8.609 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -4.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -109.400918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.400918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.400918 (E_RNA) where: Base-Base interactions energy: -35.637 where: short stacking energy: -35.737 Base-Backbone interact. energy: -0.108 local terms energy: -73.656287 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -5.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -396.988620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.988620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.988620 (E_RNA) where: Base-Base interactions energy: -262.160 where: short stacking energy: -117.201 Base-Backbone interact. energy: -0.051 local terms energy: -134.777205 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -382.112994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.112994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.112994 (E_RNA) where: Base-Base interactions energy: -263.394 where: short stacking energy: -118.482 Base-Backbone interact. energy: 0.152 local terms energy: -118.871403 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -379.100672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.100672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.100672 (E_RNA) where: Base-Base interactions energy: -252.670 where: short stacking energy: -114.989 Base-Backbone interact. energy: -0.217 local terms energy: -126.213746 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -20.191 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: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -369.206325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.206325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.206325 (E_RNA) where: Base-Base interactions energy: -248.549 where: short stacking energy: -109.351 Base-Backbone interact. energy: -0.000 local terms energy: -120.656607 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -15.452 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: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -328.995336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.995336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.995336 (E_RNA) where: Base-Base interactions energy: -219.526 where: short stacking energy: -89.623 Base-Backbone interact. energy: -0.026 local terms energy: -109.443231 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -25.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -301.408186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.408186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.408186 (E_RNA) where: Base-Base interactions energy: -198.531 where: short stacking energy: -81.791 Base-Backbone interact. energy: -0.760 local terms energy: -102.117377 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -296.713961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.713961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.713961 (E_RNA) where: Base-Base interactions energy: -200.605 where: short stacking energy: -83.470 Base-Backbone interact. energy: -0.114 local terms energy: -95.995315 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -225.890303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.890303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.890303 (E_RNA) where: Base-Base interactions energy: -135.311 where: short stacking energy: -60.614 Base-Backbone interact. energy: -0.014 local terms energy: -90.564904 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -16.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -115.745965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.745965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.745965 (E_RNA) where: Base-Base interactions energy: -50.726 where: short stacking energy: -32.820 Base-Backbone interact. energy: -0.305 local terms energy: -64.714497 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: 4.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -109.154375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.154375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.154375 (E_RNA) where: Base-Base interactions energy: -38.917 where: short stacking energy: -38.704 Base-Backbone interact. energy: -0.487 local terms energy: -69.750435 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -4.554 tors. eta vs tors. theta energy: -4.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -390.717356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.717356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.717356 (E_RNA) where: Base-Base interactions energy: -269.376 where: short stacking energy: -118.988 Base-Backbone interact. energy: -0.307 local terms energy: -121.033576 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -389.725918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.725918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.725918 (E_RNA) where: Base-Base interactions energy: -259.097 where: short stacking energy: -120.412 Base-Backbone interact. energy: -0.031 local terms energy: -130.598074 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -367.986008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.986008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.986008 (E_RNA) where: Base-Base interactions energy: -249.005 where: short stacking energy: -115.781 Base-Backbone interact. energy: -0.876 local terms energy: -118.105286 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -15.918 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: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -360.678219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.678219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.678219 (E_RNA) where: Base-Base interactions energy: -242.539 where: short stacking energy: -103.461 Base-Backbone interact. energy: -0.638 local terms energy: -117.501692 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -307.314352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.314352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.314352 (E_RNA) where: Base-Base interactions energy: -204.545 where: short stacking energy: -78.624 Base-Backbone interact. energy: -0.316 local terms energy: -102.453792 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -26.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -315.500716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.500716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.500716 (E_RNA) where: Base-Base interactions energy: -219.053 where: short stacking energy: -94.480 Base-Backbone interact. energy: -0.133 local terms energy: -96.314933 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -313.819382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.819382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.819382 (E_RNA) where: Base-Base interactions energy: -207.459 where: short stacking energy: -79.789 Base-Backbone interact. energy: -0.525 local terms energy: -105.835497 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -26.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -203.436283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.436283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.436283 (E_RNA) where: Base-Base interactions energy: -124.805 where: short stacking energy: -57.760 Base-Backbone interact. energy: 0.360 local terms energy: -78.991352 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -12.872 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: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -129.619524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.619524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.619524 (E_RNA) where: Base-Base interactions energy: -60.721 where: short stacking energy: -47.795 Base-Backbone interact. energy: -0.017 local terms energy: -68.881507 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -6.415 tors. eta vs tors. theta energy: -9.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -115.676075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.676075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.676075 (E_RNA) where: Base-Base interactions energy: -45.615 where: short stacking energy: -28.766 Base-Backbone interact. energy: -0.380 local terms energy: -69.681909 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -8.557 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -2.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -393.223099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.223099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.223099 (E_RNA) where: Base-Base interactions energy: -267.200 where: short stacking energy: -119.021 Base-Backbone interact. energy: -0.265 local terms energy: -125.757883 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -384.081430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.081430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.081430 (E_RNA) where: Base-Base interactions energy: -257.839 where: short stacking energy: -114.716 Base-Backbone interact. energy: -0.047 local terms energy: -126.195257 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -371.359025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.359025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.359025 (E_RNA) where: Base-Base interactions energy: -247.163 where: short stacking energy: -107.437 Base-Backbone interact. energy: -0.475 local terms energy: -123.720827 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -19.442 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: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -368.962030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.962030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.962030 (E_RNA) where: Base-Base interactions energy: -252.509 where: short stacking energy: -116.833 Base-Backbone interact. energy: 2.249 local terms energy: -118.701280 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -37.659 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: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -333.296167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.296167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.296167 (E_RNA) where: Base-Base interactions energy: -221.010 where: short stacking energy: -93.853 Base-Backbone interact. energy: -0.436 local terms energy: -111.850215 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -308.816576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.816576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.816576 (E_RNA) where: Base-Base interactions energy: -201.013 where: short stacking energy: -73.785 Base-Backbone interact. energy: -1.034 local terms energy: -106.769278 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -23.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -315.636260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.636260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.636260 (E_RNA) where: Base-Base interactions energy: -217.096 where: short stacking energy: -81.199 Base-Backbone interact. energy: -0.113 local terms energy: -98.427483 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -19.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -237.955399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.955399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.955399 (E_RNA) where: Base-Base interactions energy: -144.811 where: short stacking energy: -62.608 Base-Backbone interact. energy: -0.241 local terms energy: -92.902743 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -13.085 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: 349 Temperature: 1.300000 Total energy: -108.976105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.976105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.976105 (E_RNA) where: Base-Base interactions energy: -39.039 where: short stacking energy: -37.290 Base-Backbone interact. energy: -0.439 local terms energy: -69.498340 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -3.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -111.784093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.784093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.784093 (E_RNA) where: Base-Base interactions energy: -46.397 where: short stacking energy: -24.126 Base-Backbone interact. energy: -1.448 local terms energy: -63.939049 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: 0.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -397.075661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.075661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.075661 (E_RNA) where: Base-Base interactions energy: -275.590 where: short stacking energy: -118.663 Base-Backbone interact. energy: -0.251 local terms energy: -121.234612 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -371.713093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.713093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.713093 (E_RNA) where: Base-Base interactions energy: -255.245 where: short stacking energy: -110.901 Base-Backbone interact. energy: -0.000 local terms energy: -116.467497 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -383.305845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.305845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.305845 (E_RNA) where: Base-Base interactions energy: -257.011 where: short stacking energy: -110.126 Base-Backbone interact. energy: -0.003 local terms energy: -126.291531 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -369.639617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.639617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.639617 (E_RNA) where: Base-Base interactions energy: -248.560 where: short stacking energy: -106.021 Base-Backbone interact. energy: -0.474 local terms energy: -120.605026 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -31.540 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: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -333.647455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.647455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.647455 (E_RNA) where: Base-Base interactions energy: -235.150 where: short stacking energy: -91.215 Base-Backbone interact. energy: 0.193 local terms energy: -98.690103 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -315.730037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.730037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.730037 (E_RNA) where: Base-Base interactions energy: -220.330 where: short stacking energy: -91.262 Base-Backbone interact. energy: -0.400 local terms energy: -95.000925 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -309.430802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.430802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.430802 (E_RNA) where: Base-Base interactions energy: -216.860 where: short stacking energy: -86.695 Base-Backbone interact. energy: 0.021 local terms energy: -92.592226 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -232.088062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.088062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.088062 (E_RNA) where: Base-Base interactions energy: -146.910 where: short stacking energy: -69.242 Base-Backbone interact. energy: -0.257 local terms energy: -84.921139 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -19.807 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: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -129.494568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.494568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.494568 (E_RNA) where: Base-Base interactions energy: -52.517 where: short stacking energy: -41.059 Base-Backbone interact. energy: -0.386 local terms energy: -76.591694 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -0.967 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: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -135.268113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.268113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.268113 (E_RNA) where: Base-Base interactions energy: -73.061 where: short stacking energy: -46.189 Base-Backbone interact. energy: 1.592 local terms energy: -63.798733 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -12.190 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -5.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -389.918224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.918224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.918224 (E_RNA) where: Base-Base interactions energy: -267.553 where: short stacking energy: -123.746 Base-Backbone interact. energy: -0.706 local terms energy: -121.658656 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -381.695766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.695766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.695766 (E_RNA) where: Base-Base interactions energy: -268.156 where: short stacking energy: -118.495 Base-Backbone interact. energy: 2.897 local terms energy: -116.436602 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -31.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -387.094402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.094402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.094402 (E_RNA) where: Base-Base interactions energy: -256.900 where: short stacking energy: -113.897 Base-Backbone interact. energy: -0.319 local terms energy: -129.875934 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -22.499 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: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -375.334723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.334723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.334723 (E_RNA) where: Base-Base interactions energy: -257.398 where: short stacking energy: -113.100 Base-Backbone interact. energy: -0.693 local terms energy: -117.243482 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -17.635 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: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -338.311671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.311671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.311671 (E_RNA) where: Base-Base interactions energy: -237.959 where: short stacking energy: -96.475 Base-Backbone interact. energy: -0.602 local terms energy: -99.751212 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -23.652 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: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -335.229819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.229819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.229819 (E_RNA) where: Base-Base interactions energy: -222.505 where: short stacking energy: -92.896 Base-Backbone interact. energy: -0.543 local terms energy: -112.182355 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -30.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -312.083962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.083962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.083962 (E_RNA) where: Base-Base interactions energy: -201.179 where: short stacking energy: -86.679 Base-Backbone interact. energy: -0.394 local terms energy: -110.511663 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -280.946193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.946193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.946193 (E_RNA) where: Base-Base interactions energy: -182.729 where: short stacking energy: -79.652 Base-Backbone interact. energy: 0.868 local terms energy: -99.085204 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -11.615 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: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -120.466172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.466172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.466172 (E_RNA) where: Base-Base interactions energy: -52.883 where: short stacking energy: -31.896 Base-Backbone interact. energy: 2.548 local terms energy: -70.130873 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -12.920 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: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -135.596510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.596510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.596510 (E_RNA) where: Base-Base interactions energy: -59.184 where: short stacking energy: -30.920 Base-Backbone interact. energy: -0.482 local terms energy: -75.930470 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -1.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -383.686285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.686285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.686285 (E_RNA) where: Base-Base interactions energy: -263.452 where: short stacking energy: -119.816 Base-Backbone interact. energy: -0.212 local terms energy: -120.022482 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -394.179182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.179182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.179182 (E_RNA) where: Base-Base interactions energy: -275.020 where: short stacking energy: -124.280 Base-Backbone interact. energy: -0.046 local terms energy: -119.112908 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -30.219 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: 352 Temperature: 1.000000 Total energy: -377.489082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.489082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.489082 (E_RNA) where: Base-Base interactions energy: -254.630 where: short stacking energy: -115.441 Base-Backbone interact. energy: -0.082 local terms energy: -122.776762 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -364.659646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.659646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.659646 (E_RNA) where: Base-Base interactions energy: -252.654 where: short stacking energy: -112.445 Base-Backbone interact. energy: -0.025 local terms energy: -111.981052 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -33.103 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: 352 Temperature: 1.100000 Total energy: -312.577805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.577805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.577805 (E_RNA) where: Base-Base interactions energy: -216.679 where: short stacking energy: -81.989 Base-Backbone interact. energy: -0.120 local terms energy: -95.778931 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -307.808483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.808483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.808483 (E_RNA) where: Base-Base interactions energy: -205.298 where: short stacking energy: -88.245 Base-Backbone interact. energy: -0.373 local terms energy: -102.137374 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -25.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -309.118658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.118658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.118658 (E_RNA) where: Base-Base interactions energy: -197.458 where: short stacking energy: -82.684 Base-Backbone interact. energy: -0.115 local terms energy: -111.545149 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -23.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -296.171537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.171537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.171537 (E_RNA) where: Base-Base interactions energy: -203.006 where: short stacking energy: -94.517 Base-Backbone interact. energy: -0.098 local terms energy: -93.067692 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -24.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -114.891872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.891872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.891872 (E_RNA) where: Base-Base interactions energy: -34.946 where: short stacking energy: -32.016 Base-Backbone interact. energy: -0.587 local terms energy: -79.359660 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -1.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -114.883167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.883167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.883167 (E_RNA) where: Base-Base interactions energy: -43.627 where: short stacking energy: -32.941 Base-Backbone interact. energy: -0.217 local terms energy: -71.039597 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: 2.040 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: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -395.253235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.253235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.253235 (E_RNA) where: Base-Base interactions energy: -279.767 where: short stacking energy: -126.403 Base-Backbone interact. energy: -0.001 local terms energy: -115.485789 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -384.286324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.286324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.286324 (E_RNA) where: Base-Base interactions energy: -254.855 where: short stacking energy: -114.686 Base-Backbone interact. energy: -0.136 local terms energy: -129.294760 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -388.221037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.221037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.221037 (E_RNA) where: Base-Base interactions energy: -262.847 where: short stacking energy: -120.957 Base-Backbone interact. energy: -0.003 local terms energy: -125.371569 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -341.062799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.062799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.062799 (E_RNA) where: Base-Base interactions energy: -227.848 where: short stacking energy: -92.677 Base-Backbone interact. energy: -0.094 local terms energy: -113.120303 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -18.885 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: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -364.922464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.922464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.922464 (E_RNA) where: Base-Base interactions energy: -248.318 where: short stacking energy: -110.722 Base-Backbone interact. energy: -0.131 local terms energy: -116.474257 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -317.046465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.046465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.046465 (E_RNA) where: Base-Base interactions energy: -209.418 where: short stacking energy: -87.700 Base-Backbone interact. energy: -0.886 local terms energy: -106.742177 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -15.632 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: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -302.663713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.663713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.663713 (E_RNA) where: Base-Base interactions energy: -207.192 where: short stacking energy: -82.357 Base-Backbone interact. energy: -0.131 local terms energy: -95.340378 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -21.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -262.141044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.141044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.141044 (E_RNA) where: Base-Base interactions energy: -167.481 where: short stacking energy: -81.719 Base-Backbone interact. energy: -3.257 local terms energy: -91.403158 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -19.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -130.717875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.717875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.717875 (E_RNA) where: Base-Base interactions energy: -48.121 where: short stacking energy: -39.816 Base-Backbone interact. energy: -0.105 local terms energy: -82.491825 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -1.605 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: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -106.899585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.899585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.899585 (E_RNA) where: Base-Base interactions energy: -45.000 where: short stacking energy: -27.210 Base-Backbone interact. energy: -0.045 local terms energy: -61.853877 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -13.308 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: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -397.491693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.491693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.491693 (E_RNA) where: Base-Base interactions energy: -269.138 where: short stacking energy: -120.984 Base-Backbone interact. energy: -0.295 local terms energy: -128.059293 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -386.414875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.414875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.414875 (E_RNA) where: Base-Base interactions energy: -260.498 where: short stacking energy: -117.295 Base-Backbone interact. energy: -0.655 local terms energy: -125.262232 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -19.144 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: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -351.231467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.231467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.231467 (E_RNA) where: Base-Base interactions energy: -230.726 where: short stacking energy: -95.484 Base-Backbone interact. energy: -0.011 local terms energy: -120.494740 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -31.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -363.614131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.614131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.614131 (E_RNA) where: Base-Base interactions energy: -249.433 where: short stacking energy: -111.521 Base-Backbone interact. energy: -1.284 local terms energy: -112.897225 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -9.639 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: 5, replica: 1 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -325.057886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.057886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.057886 (E_RNA) where: Base-Base interactions energy: -226.759 where: short stacking energy: -92.463 Base-Backbone interact. energy: 2.100 local terms energy: -100.399230 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -26.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -361.579943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.579943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.579943 (E_RNA) where: Base-Base interactions energy: -248.366 where: short stacking energy: -111.474 Base-Backbone interact. energy: -0.303 local terms energy: -112.910562 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -31.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -311.994516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.994516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.994516 (E_RNA) where: Base-Base interactions energy: -214.547 where: short stacking energy: -81.862 Base-Backbone interact. energy: -0.237 local terms energy: -97.210044 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -11.358 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -26.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -243.149233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.149233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.149233 (E_RNA) where: Base-Base interactions energy: -150.581 where: short stacking energy: -64.712 Base-Backbone interact. energy: -0.040 local terms energy: -92.527830 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -19.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -126.632424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.632424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.632424 (E_RNA) where: Base-Base interactions energy: -48.029 where: short stacking energy: -37.843 Base-Backbone interact. energy: -0.264 local terms energy: -78.339667 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -108.702934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.702934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.702934 (E_RNA) where: Base-Base interactions energy: -41.422 where: short stacking energy: -41.239 Base-Backbone interact. energy: 1.062 local terms energy: -68.343149 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -7.680 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: 355 Temperature: 0.900000 Total energy: -389.107446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.107446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.107446 (E_RNA) where: Base-Base interactions energy: -263.914 where: short stacking energy: -111.552 Base-Backbone interact. energy: -0.731 local terms energy: -124.462268 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -374.705318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.705318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.705318 (E_RNA) where: Base-Base interactions energy: -251.491 where: short stacking energy: -110.819 Base-Backbone interact. energy: -0.417 local terms energy: -122.797502 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -356.426841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.426841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.426841 (E_RNA) where: Base-Base interactions energy: -235.070 where: short stacking energy: -105.090 Base-Backbone interact. energy: -0.052 local terms energy: -121.304573 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -20.007 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: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -339.809101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.809101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.809101 (E_RNA) where: Base-Base interactions energy: -242.699 where: short stacking energy: -87.101 Base-Backbone interact. energy: -0.381 local terms energy: -96.729128 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -24.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -362.604244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.604244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.604244 (E_RNA) where: Base-Base interactions energy: -258.486 where: short stacking energy: -110.161 Base-Backbone interact. energy: -0.020 local terms energy: -104.097996 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -33.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -358.104940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.104940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.104940 (E_RNA) where: Base-Base interactions energy: -245.617 where: short stacking energy: -109.850 Base-Backbone interact. energy: -0.004 local terms energy: -112.484340 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -33.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -310.540888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.540888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.540888 (E_RNA) where: Base-Base interactions energy: -209.692 where: short stacking energy: -85.876 Base-Backbone interact. energy: -1.395 local terms energy: -99.453582 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -26.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -271.901423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.901423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.901423 (E_RNA) where: Base-Base interactions energy: -179.799 where: short stacking energy: -74.563 Base-Backbone interact. energy: -0.246 local terms energy: -91.855843 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -17.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -109.615601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.615601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.615601 (E_RNA) where: Base-Base interactions energy: -33.715 where: short stacking energy: -22.835 Base-Backbone interact. energy: -0.409 local terms energy: -75.490995 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: 3.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -113.114518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.114518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.114518 (E_RNA) where: Base-Base interactions energy: -37.370 where: short stacking energy: -37.370 Base-Backbone interact. energy: -0.481 local terms energy: -75.263482 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -1.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -402.011008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.011008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.011008 (E_RNA) where: Base-Base interactions energy: -273.576 where: short stacking energy: -120.002 Base-Backbone interact. energy: -0.051 local terms energy: -128.383407 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -387.521274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.521274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.521274 (E_RNA) where: Base-Base interactions energy: -258.482 where: short stacking energy: -109.385 Base-Backbone interact. energy: -1.266 local terms energy: -127.773171 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -345.354231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.354231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.354231 (E_RNA) where: Base-Base interactions energy: -229.607 where: short stacking energy: -80.860 Base-Backbone interact. energy: -0.219 local terms energy: -115.528184 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -341.860020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.860020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.860020 (E_RNA) where: Base-Base interactions energy: -236.705 where: short stacking energy: -104.660 Base-Backbone interact. energy: -0.450 local terms energy: -104.705565 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -367.418460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.418460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.418460 (E_RNA) where: Base-Base interactions energy: -245.857 where: short stacking energy: -115.331 Base-Backbone interact. energy: -0.126 local terms energy: -121.435143 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -32.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -345.865969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.865969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.865969 (E_RNA) where: Base-Base interactions energy: -236.553 where: short stacking energy: -103.232 Base-Backbone interact. energy: -0.001 local terms energy: -109.311842 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -28.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -285.407604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.407604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.407604 (E_RNA) where: Base-Base interactions energy: -187.598 where: short stacking energy: -79.402 Base-Backbone interact. energy: -0.701 local terms energy: -97.108376 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -295.978178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.978178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.978178 (E_RNA) where: Base-Base interactions energy: -198.332 where: short stacking energy: -90.379 Base-Backbone interact. energy: 2.498 local terms energy: -100.144153 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -29.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -125.480133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.480133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.480133 (E_RNA) where: Base-Base interactions energy: -50.949 where: short stacking energy: -41.086 Base-Backbone interact. energy: 0.258 local terms energy: -74.788972 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -5.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -101.515745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.515745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.515745 (E_RNA) where: Base-Base interactions energy: -33.077 where: short stacking energy: -27.667 Base-Backbone interact. energy: -0.949 local terms energy: -67.490232 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -4.902 tors. eta vs tors. theta energy: 0.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -392.357306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.357306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.357306 (E_RNA) where: Base-Base interactions energy: -264.844 where: short stacking energy: -110.916 Base-Backbone interact. energy: -0.013 local terms energy: -127.499790 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -389.860801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.860801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.860801 (E_RNA) where: Base-Base interactions energy: -260.357 where: short stacking energy: -124.293 Base-Backbone interact. energy: -0.023 local terms energy: -129.480496 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -350.100773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.100773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.100773 (E_RNA) where: Base-Base interactions energy: -240.618 where: short stacking energy: -95.912 Base-Backbone interact. energy: -0.302 local terms energy: -109.180680 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -26.321 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: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -377.410388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.410388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.410388 (E_RNA) where: Base-Base interactions energy: -263.216 where: short stacking energy: -119.705 Base-Backbone interact. energy: -1.031 local terms energy: -113.163206 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -342.429736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.429736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.429736 (E_RNA) where: Base-Base interactions energy: -231.850 where: short stacking energy: -93.246 Base-Backbone interact. energy: -0.112 local terms energy: -110.467727 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -348.807433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.807433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.807433 (E_RNA) where: Base-Base interactions energy: -241.458 where: short stacking energy: -104.082 Base-Backbone interact. energy: -0.629 local terms energy: -106.719775 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -296.462483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.462483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.462483 (E_RNA) where: Base-Base interactions energy: -191.324 where: short stacking energy: -91.672 Base-Backbone interact. energy: -0.247 local terms energy: -104.891436 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -252.565779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.565779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.565779 (E_RNA) where: Base-Base interactions energy: -160.400 where: short stacking energy: -69.887 Base-Backbone interact. energy: -0.033 local terms energy: -92.132161 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -16.346 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: 357 Temperature: 1.300000 Total energy: -110.872316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.872316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.872316 (E_RNA) where: Base-Base interactions energy: -44.481 where: short stacking energy: -43.796 Base-Backbone interact. energy: 1.464 local terms energy: -67.855672 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -3.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -107.668398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.668398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.668398 (E_RNA) where: Base-Base interactions energy: -49.636 where: short stacking energy: -32.446 Base-Backbone interact. energy: -0.055 local terms energy: -57.977583 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -11.130 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: 6.619 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: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -397.322792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.322792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.322792 (E_RNA) where: Base-Base interactions energy: -265.608 where: short stacking energy: -125.853 Base-Backbone interact. energy: -0.621 local terms energy: -131.093914 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -384.872954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.872954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.872954 (E_RNA) where: Base-Base interactions energy: -268.084 where: short stacking energy: -120.500 Base-Backbone interact. energy: -0.280 local terms energy: -116.509012 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -377.599813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.599813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.599813 (E_RNA) where: Base-Base interactions energy: -250.420 where: short stacking energy: -111.135 Base-Backbone interact. energy: -0.019 local terms energy: -127.160413 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -325.092257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.092257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.092257 (E_RNA) where: Base-Base interactions energy: -220.225 where: short stacking energy: -90.538 Base-Backbone interact. energy: -0.052 local terms energy: -104.815630 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -28.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -353.375212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.375212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.375212 (E_RNA) where: Base-Base interactions energy: -234.100 where: short stacking energy: -102.820 Base-Backbone interact. energy: -0.303 local terms energy: -118.972130 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -30.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -316.827035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.827035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.827035 (E_RNA) where: Base-Base interactions energy: -216.791 where: short stacking energy: -96.378 Base-Backbone interact. energy: -2.489 local terms energy: -97.546784 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -12.953 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -8.350 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: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -297.239248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.239248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.239248 (E_RNA) where: Base-Base interactions energy: -206.329 where: short stacking energy: -92.181 Base-Backbone interact. energy: -0.222 local terms energy: -90.688197 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -22.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -246.866693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.866693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.866693 (E_RNA) where: Base-Base interactions energy: -157.978 where: short stacking energy: -70.639 Base-Backbone interact. energy: 1.151 local terms energy: -90.039058 where: bonds (distance) C4'-P energy: -10.567 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -123.031259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.031259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.031259 (E_RNA) where: Base-Base interactions energy: -40.925 where: short stacking energy: -40.864 Base-Backbone interact. energy: -0.063 local terms energy: -82.044007 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -4.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -109.195286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.195286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.195286 (E_RNA) where: Base-Base interactions energy: -45.844 where: short stacking energy: -32.370 Base-Backbone interact. energy: -0.196 local terms energy: -63.154918 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -3.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -390.455312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.455312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.455312 (E_RNA) where: Base-Base interactions energy: -265.262 where: short stacking energy: -119.736 Base-Backbone interact. energy: -0.108 local terms energy: -125.085139 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -387.608010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.608010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.608010 (E_RNA) where: Base-Base interactions energy: -273.230 where: short stacking energy: -119.283 Base-Backbone interact. energy: -0.674 local terms energy: -113.704784 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -379.578240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.578240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.578240 (E_RNA) where: Base-Base interactions energy: -268.238 where: short stacking energy: -119.700 Base-Backbone interact. energy: -0.066 local terms energy: -111.274062 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -373.260302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.260302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.260302 (E_RNA) where: Base-Base interactions energy: -253.575 where: short stacking energy: -111.698 Base-Backbone interact. energy: -0.001 local terms energy: -119.685038 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -15.866 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: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -329.582070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.582070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.582070 (E_RNA) where: Base-Base interactions energy: -230.018 where: short stacking energy: -87.243 Base-Backbone interact. energy: -0.002 local terms energy: -99.561606 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -15.692 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: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -297.467352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.467352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.467352 (E_RNA) where: Base-Base interactions energy: -200.532 where: short stacking energy: -82.974 Base-Backbone interact. energy: -0.255 local terms energy: -96.679928 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -24.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -276.260742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.260742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.260742 (E_RNA) where: Base-Base interactions energy: -174.214 where: short stacking energy: -70.625 Base-Backbone interact. energy: -0.087 local terms energy: -101.959735 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -21.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -250.436421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.436421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.436421 (E_RNA) where: Base-Base interactions energy: -154.973 where: short stacking energy: -71.762 Base-Backbone interact. energy: -0.021 local terms energy: -95.442074 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -17.238 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: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -146.657558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.657558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.657558 (E_RNA) where: Base-Base interactions energy: -57.671 where: short stacking energy: -57.671 Base-Backbone interact. energy: -0.398 local terms energy: -88.588323 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -11.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -102.371262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.371262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.371262 (E_RNA) where: Base-Base interactions energy: -36.621 where: short stacking energy: -30.134 Base-Backbone interact. energy: -0.124 local terms energy: -65.626639 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -11.544 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -394.402481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.402481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.402481 (E_RNA) where: Base-Base interactions energy: -263.760 where: short stacking energy: -121.713 Base-Backbone interact. energy: -0.001 local terms energy: -130.641483 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -383.074727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.074727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.074727 (E_RNA) where: Base-Base interactions energy: -261.898 where: short stacking energy: -119.609 Base-Backbone interact. energy: -0.001 local terms energy: -121.176397 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -38.154 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: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -377.462075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.462075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.462075 (E_RNA) where: Base-Base interactions energy: -263.136 where: short stacking energy: -121.481 Base-Backbone interact. energy: 3.622 local terms energy: -117.947550 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -363.895907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.895907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.895907 (E_RNA) where: Base-Base interactions energy: -252.055 where: short stacking energy: -108.594 Base-Backbone interact. energy: -0.082 local terms energy: -111.758559 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -301.834819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.834819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.834819 (E_RNA) where: Base-Base interactions energy: -199.367 where: short stacking energy: -77.798 Base-Backbone interact. energy: 1.765 local terms energy: -104.232709 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -309.393549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.393549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.393549 (E_RNA) where: Base-Base interactions energy: -207.697 where: short stacking energy: -95.273 Base-Backbone interact. energy: -0.067 local terms energy: -101.629744 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -258.893344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.893344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.893344 (E_RNA) where: Base-Base interactions energy: -165.793 where: short stacking energy: -67.590 Base-Backbone interact. energy: -0.670 local terms energy: -92.430195 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -17.441 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: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -253.445161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.445161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.445161 (E_RNA) where: Base-Base interactions energy: -167.156 where: short stacking energy: -72.419 Base-Backbone interact. energy: -0.093 local terms energy: -86.196887 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -6.619 tors. eta vs tors. theta energy: -19.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -117.918305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.918305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.918305 (E_RNA) where: Base-Base interactions energy: -45.646 where: short stacking energy: -41.679 Base-Backbone interact. energy: 0.548 local terms energy: -72.820634 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -115.033304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.033304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.033304 (E_RNA) where: Base-Base interactions energy: -44.026 where: short stacking energy: -40.907 Base-Backbone interact. energy: -1.151 local terms energy: -69.855978 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: 1.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -390.436825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.436825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.436825 (E_RNA) where: Base-Base interactions energy: -264.469 where: short stacking energy: -115.510 Base-Backbone interact. energy: -0.020 local terms energy: -125.948318 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -390.266283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.266283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.266283 (E_RNA) where: Base-Base interactions energy: -263.899 where: short stacking energy: -121.816 Base-Backbone interact. energy: -0.599 local terms energy: -125.768123 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -367.465318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.465318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.465318 (E_RNA) where: Base-Base interactions energy: -253.314 where: short stacking energy: -110.589 Base-Backbone interact. energy: -0.222 local terms energy: -113.929195 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -15.205 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: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -377.594394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.594394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.594394 (E_RNA) where: Base-Base interactions energy: -260.425 where: short stacking energy: -116.812 Base-Backbone interact. energy: -0.703 local terms energy: -116.466139 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -293.292527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.292527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.292527 (E_RNA) where: Base-Base interactions energy: -199.985 where: short stacking energy: -89.007 Base-Backbone interact. energy: -1.111 local terms energy: -92.195737 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -22.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -305.044793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.044793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.044793 (E_RNA) where: Base-Base interactions energy: -206.452 where: short stacking energy: -85.016 Base-Backbone interact. energy: -2.809 local terms energy: -95.784031 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -26.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -261.024267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.024267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.024267 (E_RNA) where: Base-Base interactions energy: -164.611 where: short stacking energy: -70.008 Base-Backbone interact. energy: 0.116 local terms energy: -96.529635 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -17.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -258.717114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.717114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.717114 (E_RNA) where: Base-Base interactions energy: -167.346 where: short stacking energy: -69.816 Base-Backbone interact. energy: -1.046 local terms energy: -90.325191 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -18.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -115.157769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.157769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.157769 (E_RNA) where: Base-Base interactions energy: -46.293 where: short stacking energy: -41.813 Base-Backbone interact. energy: -0.410 local terms energy: -68.453881 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -11.527 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -109.333082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.333082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.333082 (E_RNA) where: Base-Base interactions energy: -43.811 where: short stacking energy: -33.722 Base-Backbone interact. energy: -0.245 local terms energy: -65.277944 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -2.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -391.025326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.025326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.025326 (E_RNA) where: Base-Base interactions energy: -256.765 where: short stacking energy: -120.979 Base-Backbone interact. energy: -0.048 local terms energy: -134.212389 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -387.537146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.537146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.537146 (E_RNA) where: Base-Base interactions energy: -267.312 where: short stacking energy: -119.105 Base-Backbone interact. energy: -0.429 local terms energy: -119.795482 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -381.496726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.496726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.496726 (E_RNA) where: Base-Base interactions energy: -259.149 where: short stacking energy: -116.430 Base-Backbone interact. energy: -0.797 local terms energy: -121.550977 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -18.905 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: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -365.034086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.034086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.034086 (E_RNA) where: Base-Base interactions energy: -249.453 where: short stacking energy: -112.831 Base-Backbone interact. energy: -0.282 local terms energy: -115.299077 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -325.536714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.536714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.536714 (E_RNA) where: Base-Base interactions energy: -225.847 where: short stacking energy: -91.652 Base-Backbone interact. energy: -1.320 local terms energy: -98.369125 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -28.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -299.908285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.908285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.908285 (E_RNA) where: Base-Base interactions energy: -199.541 where: short stacking energy: -86.205 Base-Backbone interact. energy: -0.213 local terms energy: -100.153931 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -25.774 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: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -302.338518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.338518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.338518 (E_RNA) where: Base-Base interactions energy: -211.933 where: short stacking energy: -89.538 Base-Backbone interact. energy: -0.151 local terms energy: -90.254052 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -2.182 tors. eta vs tors. theta energy: -20.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -258.091297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.091297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.091297 (E_RNA) where: Base-Base interactions energy: -165.322 where: short stacking energy: -62.312 Base-Backbone interact. energy: -0.491 local terms energy: -92.277639 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -14.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -123.024791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.024791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.024791 (E_RNA) where: Base-Base interactions energy: -49.610 where: short stacking energy: -43.743 Base-Backbone interact. energy: 0.168 local terms energy: -73.582598 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -2.813 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: 362 Temperature: 1.350000 Total energy: -108.005690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.005690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.005690 (E_RNA) where: Base-Base interactions energy: -42.823 where: short stacking energy: -41.813 Base-Backbone interact. energy: -0.194 local terms energy: -64.988293 where: bonds (distance) C4'-P energy: -10.936 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -10.914 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -3.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -395.723189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.723189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.723189 (E_RNA) where: Base-Base interactions energy: -263.471 where: short stacking energy: -116.693 Base-Backbone interact. energy: -0.014 local terms energy: -132.237913 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -38.334 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: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -387.289365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.289365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.289365 (E_RNA) where: Base-Base interactions energy: -259.883 where: short stacking energy: -119.356 Base-Backbone interact. energy: -0.051 local terms energy: -127.355086 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -380.712756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.712756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.712756 (E_RNA) where: Base-Base interactions energy: -256.726 where: short stacking energy: -108.712 Base-Backbone interact. energy: -0.588 local terms energy: -123.399423 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -369.871021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.871021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.871021 (E_RNA) where: Base-Base interactions energy: -247.076 where: short stacking energy: -115.518 Base-Backbone interact. energy: -0.343 local terms energy: -122.451918 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -21.172 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: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -339.932908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.932908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.932908 (E_RNA) where: Base-Base interactions energy: -231.845 where: short stacking energy: -91.333 Base-Backbone interact. energy: -0.232 local terms energy: -107.855788 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -28.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -315.346443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.346443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.346443 (E_RNA) where: Base-Base interactions energy: -213.197 where: short stacking energy: -82.237 Base-Backbone interact. energy: 0.242 local terms energy: -102.390762 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -26.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -314.880248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.880248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.880248 (E_RNA) where: Base-Base interactions energy: -206.573 where: short stacking energy: -86.456 Base-Backbone interact. energy: -0.303 local terms energy: -108.004015 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -258.699424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.699424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.699424 (E_RNA) where: Base-Base interactions energy: -175.443 where: short stacking energy: -66.760 Base-Backbone interact. energy: -1.505 local terms energy: -81.750762 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -14.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -136.821901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.821901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.821901 (E_RNA) where: Base-Base interactions energy: -63.008 where: short stacking energy: -45.337 Base-Backbone interact. energy: -0.098 local terms energy: -73.716261 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -2.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -106.021739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.021739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.021739 (E_RNA) where: Base-Base interactions energy: -43.190 where: short stacking energy: -28.198 Base-Backbone interact. energy: -0.202 local terms energy: -62.629743 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: 1.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -387.589696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.589696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.589696 (E_RNA) where: Base-Base interactions energy: -263.290 where: short stacking energy: -112.258 Base-Backbone interact. energy: -0.602 local terms energy: -123.697146 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -34.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -389.258386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.258386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.258386 (E_RNA) where: Base-Base interactions energy: -270.070 where: short stacking energy: -124.873 Base-Backbone interact. energy: -0.396 local terms energy: -118.792723 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -372.835434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.835434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.835434 (E_RNA) where: Base-Base interactions energy: -247.263 where: short stacking energy: -107.301 Base-Backbone interact. energy: -0.372 local terms energy: -125.200719 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -366.382905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.382905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.382905 (E_RNA) where: Base-Base interactions energy: -243.456 where: short stacking energy: -114.162 Base-Backbone interact. energy: -0.015 local terms energy: -122.911673 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -35.527 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: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -348.277535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.277535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.277535 (E_RNA) where: Base-Base interactions energy: -239.108 where: short stacking energy: -102.755 Base-Backbone interact. energy: -0.059 local terms energy: -109.110956 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -328.240820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.240820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.240820 (E_RNA) where: Base-Base interactions energy: -224.019 where: short stacking energy: -99.009 Base-Backbone interact. energy: -0.060 local terms energy: -104.161766 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -30.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -318.104242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.104242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.104242 (E_RNA) where: Base-Base interactions energy: -211.810 where: short stacking energy: -99.226 Base-Backbone interact. energy: -0.424 local terms energy: -105.870320 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -28.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -259.791096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.791096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.791096 (E_RNA) where: Base-Base interactions energy: -163.091 where: short stacking energy: -72.484 Base-Backbone interact. energy: -1.141 local terms energy: -95.558937 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -18.151 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: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -113.816217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.816217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.816217 (E_RNA) where: Base-Base interactions energy: -50.255 where: short stacking energy: -37.631 Base-Backbone interact. energy: -0.105 local terms energy: -63.456372 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -0.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -103.140943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.140943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.140943 (E_RNA) where: Base-Base interactions energy: -30.911 where: short stacking energy: -30.911 Base-Backbone interact. energy: -0.620 local terms energy: -71.609370 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -0.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -393.500714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.500714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.500714 (E_RNA) where: Base-Base interactions energy: -264.517 where: short stacking energy: -122.544 Base-Backbone interact. energy: -0.619 local terms energy: -128.364642 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -388.447458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.447458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.447458 (E_RNA) where: Base-Base interactions energy: -261.373 where: short stacking energy: -120.449 Base-Backbone interact. energy: -2.972 local terms energy: -124.102891 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -380.831733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.831733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.831733 (E_RNA) where: Base-Base interactions energy: -270.354 where: short stacking energy: -125.409 Base-Backbone interact. energy: -0.173 local terms energy: -110.305382 where: bonds (distance) C4'-P energy: -12.039 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -33.173 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: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -333.317795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.317795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.317795 (E_RNA) where: Base-Base interactions energy: -218.547 where: short stacking energy: -92.460 Base-Backbone interact. energy: -0.029 local terms energy: -114.741479 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -28.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -352.569963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.569963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.569963 (E_RNA) where: Base-Base interactions energy: -232.967 where: short stacking energy: -99.374 Base-Backbone interact. energy: -0.004 local terms energy: -119.598540 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -32.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -352.357482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.357482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.357482 (E_RNA) where: Base-Base interactions energy: -244.040 where: short stacking energy: -96.241 Base-Backbone interact. energy: 0.812 local terms energy: -109.129716 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -23.638 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: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -317.255668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.255668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.255668 (E_RNA) where: Base-Base interactions energy: -221.002 where: short stacking energy: -89.641 Base-Backbone interact. energy: -0.058 local terms energy: -96.195270 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -270.015314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.015314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.015314 (E_RNA) where: Base-Base interactions energy: -179.514 where: short stacking energy: -66.407 Base-Backbone interact. energy: 2.696 local terms energy: -93.196628 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -14.117 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: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -107.782888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.782888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.782888 (E_RNA) where: Base-Base interactions energy: -38.574 where: short stacking energy: -38.223 Base-Backbone interact. energy: 0.401 local terms energy: -69.610384 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -99.650408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.650408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.650408 (E_RNA) where: Base-Base interactions energy: -23.033 where: short stacking energy: -23.581 Base-Backbone interact. energy: 0.597 local terms energy: -77.213704 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -2.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -393.293095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.293095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.293095 (E_RNA) where: Base-Base interactions energy: -263.717 where: short stacking energy: -121.099 Base-Backbone interact. energy: -0.002 local terms energy: -129.574186 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -374.426500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.426500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.426500 (E_RNA) where: Base-Base interactions energy: -248.991 where: short stacking energy: -109.770 Base-Backbone interact. energy: -0.307 local terms energy: -125.128669 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -15.720 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: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -389.971416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.971416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.971416 (E_RNA) where: Base-Base interactions energy: -262.534 where: short stacking energy: -113.089 Base-Backbone interact. energy: -1.061 local terms energy: -126.376368 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -347.005591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.005591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.005591 (E_RNA) where: Base-Base interactions energy: -241.480 where: short stacking energy: -110.672 Base-Backbone interact. energy: -0.009 local terms energy: -105.516455 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -31.627 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: 366 Temperature: 1.100000 Total energy: -355.495409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.495409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.495409 (E_RNA) where: Base-Base interactions energy: -234.236 where: short stacking energy: -100.729 Base-Backbone interact. energy: -0.357 local terms energy: -120.902556 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -339.089520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.089520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.089520 (E_RNA) where: Base-Base interactions energy: -228.554 where: short stacking energy: -88.990 Base-Backbone interact. energy: -0.129 local terms energy: -110.406600 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -293.333564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.333564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.333564 (E_RNA) where: Base-Base interactions energy: -200.118 where: short stacking energy: -88.200 Base-Backbone interact. energy: -0.080 local terms energy: -93.135670 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -27.080 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: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -274.872542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.872542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.872542 (E_RNA) where: Base-Base interactions energy: -177.848 where: short stacking energy: -67.754 Base-Backbone interact. energy: -1.531 local terms energy: -95.493986 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -15.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -122.521027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.521027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.521027 (E_RNA) where: Base-Base interactions energy: -43.578 where: short stacking energy: -41.608 Base-Backbone interact. energy: -0.026 local terms energy: -78.916914 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -4.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -112.454499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.454499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.454499 (E_RNA) where: Base-Base interactions energy: -44.953 where: short stacking energy: -29.368 Base-Backbone interact. energy: -0.429 local terms energy: -67.072414 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -0.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -394.161621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.161621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.161621 (E_RNA) where: Base-Base interactions energy: -261.223 where: short stacking energy: -119.913 Base-Backbone interact. energy: -0.265 local terms energy: -132.673555 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -393.098320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.098320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.098320 (E_RNA) where: Base-Base interactions energy: -266.315 where: short stacking energy: -118.503 Base-Backbone interact. energy: -0.281 local terms energy: -126.502696 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -357.883667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.883667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.883667 (E_RNA) where: Base-Base interactions energy: -235.972 where: short stacking energy: -99.379 Base-Backbone interact. energy: 0.030 local terms energy: -121.941634 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -330.011208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.011208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.011208 (E_RNA) where: Base-Base interactions energy: -225.792 where: short stacking energy: -94.696 Base-Backbone interact. energy: -0.055 local terms energy: -104.164716 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -325.625854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.625854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.625854 (E_RNA) where: Base-Base interactions energy: -222.300 where: short stacking energy: -91.018 Base-Backbone interact. energy: -0.484 local terms energy: -102.842325 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -26.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -296.453427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.453427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.453427 (E_RNA) where: Base-Base interactions energy: -196.019 where: short stacking energy: -86.685 Base-Backbone interact. energy: -0.048 local terms energy: -100.386708 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -24.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -305.683925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.683925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.683925 (E_RNA) where: Base-Base interactions energy: -217.094 where: short stacking energy: -79.418 Base-Backbone interact. energy: 0.470 local terms energy: -89.059815 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -4.072 tors. eta vs tors. theta energy: -19.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -266.362322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.362322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.362322 (E_RNA) where: Base-Base interactions energy: -172.789 where: short stacking energy: -87.205 Base-Backbone interact. energy: -0.208 local terms energy: -93.364801 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -17.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -103.268114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.268114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.268114 (E_RNA) where: Base-Base interactions energy: -36.234 where: short stacking energy: -33.150 Base-Backbone interact. energy: -0.542 local terms energy: -66.492499 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -0.161 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: 367 Temperature: 1.350000 Total energy: -114.932976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.932976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.932976 (E_RNA) where: Base-Base interactions energy: -45.367 where: short stacking energy: -23.247 Base-Backbone interact. energy: -0.288 local terms energy: -69.278468 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -12.581 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -1.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -398.232348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.232348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.232348 (E_RNA) where: Base-Base interactions energy: -267.296 where: short stacking energy: -122.214 Base-Backbone interact. energy: -1.411 local terms energy: -129.525707 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -383.720228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.720228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.720228 (E_RNA) where: Base-Base interactions energy: -258.028 where: short stacking energy: -118.672 Base-Backbone interact. energy: -0.294 local terms energy: -125.397864 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -338.926312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.926312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.926312 (E_RNA) where: Base-Base interactions energy: -223.332 where: short stacking energy: -93.457 Base-Backbone interact. energy: -0.363 local terms energy: -115.231113 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -12.902 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: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -372.375327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.375327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.375327 (E_RNA) where: Base-Base interactions energy: -249.251 where: short stacking energy: -108.427 Base-Backbone interact. energy: -0.002 local terms energy: -123.122105 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -311.039916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.039916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.039916 (E_RNA) where: Base-Base interactions energy: -216.864 where: short stacking energy: -81.821 Base-Backbone interact. energy: -0.203 local terms energy: -93.972958 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -22.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -315.514375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.514375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.514375 (E_RNA) where: Base-Base interactions energy: -221.706 where: short stacking energy: -91.399 Base-Backbone interact. energy: -0.259 local terms energy: -93.548564 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -21.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -312.591420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.591420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.591420 (E_RNA) where: Base-Base interactions energy: -213.062 where: short stacking energy: -93.486 Base-Backbone interact. energy: -0.104 local terms energy: -99.425157 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -25.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -278.824982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.824982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.824982 (E_RNA) where: Base-Base interactions energy: -182.399 where: short stacking energy: -83.063 Base-Backbone interact. energy: -0.469 local terms energy: -95.957896 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -19.395 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: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -141.439538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.439538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.439538 (E_RNA) where: Base-Base interactions energy: -80.277 where: short stacking energy: -42.921 Base-Backbone interact. energy: -0.039 local terms energy: -61.123234 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -3.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -113.456179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.456179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.456179 (E_RNA) where: Base-Base interactions energy: -37.046 where: short stacking energy: -37.046 Base-Backbone interact. energy: -0.149 local terms energy: -76.261496 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -7.062 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: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -391.793442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.793442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.793442 (E_RNA) where: Base-Base interactions energy: -265.010 where: short stacking energy: -121.822 Base-Backbone interact. energy: -0.059 local terms energy: -126.724365 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -375.142751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.142751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.142751 (E_RNA) where: Base-Base interactions energy: -263.494 where: short stacking energy: -116.185 Base-Backbone interact. energy: -0.164 local terms energy: -111.485222 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -352.488690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.488690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.488690 (E_RNA) where: Base-Base interactions energy: -229.574 where: short stacking energy: -104.264 Base-Backbone interact. energy: -0.317 local terms energy: -122.597750 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -378.169521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.169521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.169521 (E_RNA) where: Base-Base interactions energy: -253.575 where: short stacking energy: -121.259 Base-Backbone interact. energy: -0.003 local terms energy: -124.591076 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -323.344823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.344823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.344823 (E_RNA) where: Base-Base interactions energy: -231.343 where: short stacking energy: -96.888 Base-Backbone interact. energy: 0.866 local terms energy: -92.867904 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -27.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -304.377981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.377981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.377981 (E_RNA) where: Base-Base interactions energy: -203.395 where: short stacking energy: -82.505 Base-Backbone interact. energy: -0.455 local terms energy: -100.527460 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -282.857676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.857676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.857676 (E_RNA) where: Base-Base interactions energy: -176.864 where: short stacking energy: -69.061 Base-Backbone interact. energy: -1.032 local terms energy: -104.962356 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -25.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -246.003953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.003953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.003953 (E_RNA) where: Base-Base interactions energy: -167.043 where: short stacking energy: -70.669 Base-Backbone interact. energy: -0.709 local terms energy: -78.252936 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -7.986 tors. eta vs tors. theta energy: -12.562 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: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -128.325009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.325009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.325009 (E_RNA) where: Base-Base interactions energy: -65.520 where: short stacking energy: -41.925 Base-Backbone interact. energy: 1.529 local terms energy: -64.333899 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -1.745 tors. eta vs tors. theta energy: -6.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -99.616688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.616688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.616688 (E_RNA) where: Base-Base interactions energy: -28.539 where: short stacking energy: -28.218 Base-Backbone interact. energy: 0.159 local terms energy: -71.236366 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -3.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -382.345793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.345793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.345793 (E_RNA) where: Base-Base interactions energy: -256.810 where: short stacking energy: -119.684 Base-Backbone interact. energy: -0.037 local terms energy: -125.499038 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -380.509479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.509479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.509479 (E_RNA) where: Base-Base interactions energy: -256.355 where: short stacking energy: -110.853 Base-Backbone interact. energy: -0.004 local terms energy: -124.150158 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -383.537044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.537044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.537044 (E_RNA) where: Base-Base interactions energy: -258.005 where: short stacking energy: -117.704 Base-Backbone interact. energy: -0.001 local terms energy: -125.530957 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -36.444 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: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -367.457660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.457660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.457660 (E_RNA) where: Base-Base interactions energy: -247.771 where: short stacking energy: -110.731 Base-Backbone interact. energy: -0.032 local terms energy: -119.654444 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -310.386801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.386801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.386801 (E_RNA) where: Base-Base interactions energy: -212.752 where: short stacking energy: -83.053 Base-Backbone interact. energy: 0.007 local terms energy: -97.641406 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -294.573748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.573748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.573748 (E_RNA) where: Base-Base interactions energy: -197.547 where: short stacking energy: -87.131 Base-Backbone interact. energy: -0.708 local terms energy: -96.319351 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -25.777 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: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -288.759086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.759086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.759086 (E_RNA) where: Base-Base interactions energy: -206.093 where: short stacking energy: -87.906 Base-Backbone interact. energy: -0.178 local terms energy: -82.488221 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -14.807 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: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -229.474723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.474723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.474723 (E_RNA) where: Base-Base interactions energy: -138.680 where: short stacking energy: -69.240 Base-Backbone interact. energy: -0.407 local terms energy: -90.387265 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -18.126 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: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -109.867952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.867952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.867952 (E_RNA) where: Base-Base interactions energy: -36.538 where: short stacking energy: -36.891 Base-Backbone interact. energy: -0.186 local terms energy: -73.144701 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -9.153 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: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -108.746298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.746298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.746298 (E_RNA) where: Base-Base interactions energy: -34.367 where: short stacking energy: -21.501 Base-Backbone interact. energy: -0.675 local terms energy: -73.704748 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -13.862 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -1.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -394.288686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.288686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.288686 (E_RNA) where: Base-Base interactions energy: -270.819 where: short stacking energy: -122.335 Base-Backbone interact. energy: -0.286 local terms energy: -123.183131 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -16.252 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: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -389.626660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.626660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.626660 (E_RNA) where: Base-Base interactions energy: -262.734 where: short stacking energy: -123.386 Base-Backbone interact. energy: -0.577 local terms energy: -126.315406 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -36.999 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: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -376.485049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.485049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.485049 (E_RNA) where: Base-Base interactions energy: -253.813 where: short stacking energy: -117.764 Base-Backbone interact. energy: -0.443 local terms energy: -122.229619 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -365.255485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.255485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.255485 (E_RNA) where: Base-Base interactions energy: -249.102 where: short stacking energy: -108.719 Base-Backbone interact. energy: -0.542 local terms energy: -115.611304 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -29.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -313.867166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.867166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.867166 (E_RNA) where: Base-Base interactions energy: -209.939 where: short stacking energy: -97.134 Base-Backbone interact. energy: -0.263 local terms energy: -103.665825 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -293.265428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.265428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.265428 (E_RNA) where: Base-Base interactions energy: -196.732 where: short stacking energy: -81.965 Base-Backbone interact. energy: -1.017 local terms energy: -95.516653 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -235.956834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.956834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.956834 (E_RNA) where: Base-Base interactions energy: -139.535 where: short stacking energy: -70.201 Base-Backbone interact. energy: -0.262 local terms energy: -96.160027 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -16.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -234.804829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.804829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.804829 (E_RNA) where: Base-Base interactions energy: -155.544 where: short stacking energy: -56.860 Base-Backbone interact. energy: -0.809 local terms energy: -78.451815 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -6.207 tors. eta vs tors. theta energy: -11.247 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: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -119.683126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.683126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.683126 (E_RNA) where: Base-Base interactions energy: -47.079 where: short stacking energy: -44.611 Base-Backbone interact. energy: -0.029 local terms energy: -72.574907 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -1.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -103.283404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.283404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.283404 (E_RNA) where: Base-Base interactions energy: -32.847 where: short stacking energy: -29.625 Base-Backbone interact. energy: -0.271 local terms energy: -70.165581 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: 1.957 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: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -395.537282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.537282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.537282 (E_RNA) where: Base-Base interactions energy: -266.428 where: short stacking energy: -120.487 Base-Backbone interact. energy: -0.425 local terms energy: -128.683959 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -378.749749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.749749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.749749 (E_RNA) where: Base-Base interactions energy: -265.531 where: short stacking energy: -116.352 Base-Backbone interact. energy: -0.227 local terms energy: -112.990962 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -376.460618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.460618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.460618 (E_RNA) where: Base-Base interactions energy: -258.228 where: short stacking energy: -114.858 Base-Backbone interact. energy: -0.006 local terms energy: -118.226242 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -34.578 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: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -367.175833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.175833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.175833 (E_RNA) where: Base-Base interactions energy: -251.764 where: short stacking energy: -112.148 Base-Backbone interact. energy: -0.000 local terms energy: -115.411268 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -338.032561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.032561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.032561 (E_RNA) where: Base-Base interactions energy: -232.340 where: short stacking energy: -102.538 Base-Backbone interact. energy: -0.057 local terms energy: -105.635774 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -29.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -311.661162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.661162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.661162 (E_RNA) where: Base-Base interactions energy: -202.957 where: short stacking energy: -75.811 Base-Backbone interact. energy: -0.736 local terms energy: -107.968494 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -22.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -279.716519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.716519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.716519 (E_RNA) where: Base-Base interactions energy: -191.544 where: short stacking energy: -82.763 Base-Backbone interact. energy: -1.117 local terms energy: -87.055560 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -220.228923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.228923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.228923 (E_RNA) where: Base-Base interactions energy: -143.301 where: short stacking energy: -65.496 Base-Backbone interact. energy: -1.506 local terms energy: -75.422069 where: bonds (distance) C4'-P energy: -7.284 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -12.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -114.111602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.111602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.111602 (E_RNA) where: Base-Base interactions energy: -48.381 where: short stacking energy: -33.945 Base-Backbone interact. energy: -0.107 local terms energy: -65.623582 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: 0.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -105.673209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.673209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.673209 (E_RNA) where: Base-Base interactions energy: -33.399 where: short stacking energy: -27.824 Base-Backbone interact. energy: -0.294 local terms energy: -71.980566 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: 1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -393.072161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.072161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.072161 (E_RNA) where: Base-Base interactions energy: -263.119 where: short stacking energy: -116.185 Base-Backbone interact. energy: -0.005 local terms energy: -129.947211 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -37.690 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: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -383.220249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.220249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.220249 (E_RNA) where: Base-Base interactions energy: -258.126 where: short stacking energy: -119.567 Base-Backbone interact. energy: -0.354 local terms energy: -124.739745 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -37.709 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: 373 Temperature: 1.000000 Total energy: -379.278204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.278204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.278204 (E_RNA) where: Base-Base interactions energy: -253.246 where: short stacking energy: -118.017 Base-Backbone interact. energy: -0.021 local terms energy: -126.010908 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -338.261244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.261244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.261244 (E_RNA) where: Base-Base interactions energy: -224.841 where: short stacking energy: -89.842 Base-Backbone interact. energy: -0.299 local terms energy: -113.120544 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -350.590335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.590335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.590335 (E_RNA) where: Base-Base interactions energy: -244.738 where: short stacking energy: -102.739 Base-Backbone interact. energy: -0.154 local terms energy: -105.698005 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -25.264 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: 373 Temperature: 1.150000 Total energy: -304.543477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.543477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.543477 (E_RNA) where: Base-Base interactions energy: -202.457 where: short stacking energy: -82.370 Base-Backbone interact. energy: -0.140 local terms energy: -101.946103 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -20.898 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: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -307.053132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.053132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.053132 (E_RNA) where: Base-Base interactions energy: -206.893 where: short stacking energy: -86.583 Base-Backbone interact. energy: -0.657 local terms energy: -99.503070 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -16.012 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: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -211.870118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.870118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.870118 (E_RNA) where: Base-Base interactions energy: -133.141 where: short stacking energy: -69.389 Base-Backbone interact. energy: -0.069 local terms energy: -78.660098 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -17.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -125.310028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.310028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.310028 (E_RNA) where: Base-Base interactions energy: -47.796 where: short stacking energy: -44.678 Base-Backbone interact. energy: -0.110 local terms energy: -77.403683 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -6.869 tors. eta vs tors. theta energy: -13.359 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: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -129.219525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.219525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.219525 (E_RNA) where: Base-Base interactions energy: -48.564 where: short stacking energy: -48.564 Base-Backbone interact. energy: -0.111 local terms energy: -80.544289 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -12.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -393.869181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.869181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.869181 (E_RNA) where: Base-Base interactions energy: -271.636 where: short stacking energy: -115.263 Base-Backbone interact. energy: -0.171 local terms energy: -122.062395 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -390.523862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.523862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.523862 (E_RNA) where: Base-Base interactions energy: -267.226 where: short stacking energy: -114.226 Base-Backbone interact. energy: -0.039 local terms energy: -123.258935 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -374.982652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.982652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.982652 (E_RNA) where: Base-Base interactions energy: -260.933 where: short stacking energy: -114.170 Base-Backbone interact. energy: -0.018 local terms energy: -114.031583 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -33.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -347.416503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.416503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.416503 (E_RNA) where: Base-Base interactions energy: -235.365 where: short stacking energy: -91.687 Base-Backbone interact. energy: -0.209 local terms energy: -111.842598 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -28.989 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: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -331.692339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.692339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.692339 (E_RNA) where: Base-Base interactions energy: -215.130 where: short stacking energy: -91.126 Base-Backbone interact. energy: -0.019 local terms energy: -116.542916 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -370.196792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.196792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.196792 (E_RNA) where: Base-Base interactions energy: -256.464 where: short stacking energy: -107.187 Base-Backbone interact. energy: -0.001 local terms energy: -113.731496 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -314.161934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.161934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.161934 (E_RNA) where: Base-Base interactions energy: -213.773 where: short stacking energy: -86.781 Base-Backbone interact. energy: 0.112 local terms energy: -100.500463 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -25.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -169.514216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.514216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.514216 (E_RNA) where: Base-Base interactions energy: -96.779 where: short stacking energy: -49.091 Base-Backbone interact. energy: 0.486 local terms energy: -73.221116 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -3.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -107.057613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.057613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.057613 (E_RNA) where: Base-Base interactions energy: -50.287 where: short stacking energy: -27.410 Base-Backbone interact. energy: -0.278 local terms energy: -56.492597 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -11.573 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: 4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -99.444707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.444707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.444707 (E_RNA) where: Base-Base interactions energy: -30.983 where: short stacking energy: -25.579 Base-Backbone interact. energy: -0.410 local terms energy: -68.051789 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -7.597 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: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -395.635923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.635923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.635923 (E_RNA) where: Base-Base interactions energy: -268.497 where: short stacking energy: -107.036 Base-Backbone interact. energy: -0.902 local terms energy: -126.236083 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -36.492 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: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -386.949301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.949301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.949301 (E_RNA) where: Base-Base interactions energy: -258.621 where: short stacking energy: -118.032 Base-Backbone interact. energy: -0.826 local terms energy: -127.501652 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -18.786 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: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -371.745959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.745959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.745959 (E_RNA) where: Base-Base interactions energy: -260.965 where: short stacking energy: -108.506 Base-Backbone interact. energy: -0.025 local terms energy: -110.756333 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -27.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -333.190766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.190766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.190766 (E_RNA) where: Base-Base interactions energy: -217.710 where: short stacking energy: -104.220 Base-Backbone interact. energy: -0.109 local terms energy: -115.371381 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -328.672891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.672891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.672891 (E_RNA) where: Base-Base interactions energy: -216.224 where: short stacking energy: -83.774 Base-Backbone interact. energy: -0.727 local terms energy: -111.721424 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -26.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -311.520491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.520491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.520491 (E_RNA) where: Base-Base interactions energy: -211.356 where: short stacking energy: -81.311 Base-Backbone interact. energy: -0.097 local terms energy: -100.067334 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -23.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -355.417771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.417771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.417771 (E_RNA) where: Base-Base interactions energy: -240.829 where: short stacking energy: -105.083 Base-Backbone interact. energy: -0.573 local terms energy: -114.015592 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -174.707699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.707699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.707699 (E_RNA) where: Base-Base interactions energy: -103.729 where: short stacking energy: -47.032 Base-Backbone interact. energy: -0.579 local terms energy: -70.399246 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -4.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -107.267246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.267246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.267246 (E_RNA) where: Base-Base interactions energy: -38.179 where: short stacking energy: -30.074 Base-Backbone interact. energy: -1.536 local terms energy: -67.552384 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -3.325 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: 375 Temperature: 1.350000 Total energy: -103.021903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.021903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.021903 (E_RNA) where: Base-Base interactions energy: -45.606 where: short stacking energy: -18.631 Base-Backbone interact. energy: -0.829 local terms energy: -56.587111 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: 2.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -392.948606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.948606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.948606 (E_RNA) where: Base-Base interactions energy: -265.581 where: short stacking energy: -114.854 Base-Backbone interact. energy: -0.731 local terms energy: -126.637114 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -35.064 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: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -386.894337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.894337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.894337 (E_RNA) where: Base-Base interactions energy: -256.342 where: short stacking energy: -119.613 Base-Backbone interact. energy: -0.619 local terms energy: -129.933912 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -393.509175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.509175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.509175 (E_RNA) where: Base-Base interactions energy: -268.936 where: short stacking energy: -121.297 Base-Backbone interact. energy: -0.082 local terms energy: -124.490581 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -345.708642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.708642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.708642 (E_RNA) where: Base-Base interactions energy: -229.021 where: short stacking energy: -92.971 Base-Backbone interact. energy: -0.424 local terms energy: -116.263248 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -22.609 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: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -344.818298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.818298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.818298 (E_RNA) where: Base-Base interactions energy: -234.547 where: short stacking energy: -103.714 Base-Backbone interact. energy: -0.057 local terms energy: -110.214088 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -30.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -316.693355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.693355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.693355 (E_RNA) where: Base-Base interactions energy: -217.317 where: short stacking energy: -93.082 Base-Backbone interact. energy: 0.812 local terms energy: -100.189223 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -26.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -343.495899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.495899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.495899 (E_RNA) where: Base-Base interactions energy: -232.078 where: short stacking energy: -102.999 Base-Backbone interact. energy: -0.765 local terms energy: -110.653194 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -199.281641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.281641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.281641 (E_RNA) where: Base-Base interactions energy: -123.327 where: short stacking energy: -57.086 Base-Backbone interact. energy: -0.564 local terms energy: -75.390525 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -6.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -105.399458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.399458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.399458 (E_RNA) where: Base-Base interactions energy: -42.383 where: short stacking energy: -32.954 Base-Backbone interact. energy: -0.468 local terms energy: -62.548320 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: 1.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -112.145147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.145147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.145147 (E_RNA) where: Base-Base interactions energy: -38.066 where: short stacking energy: -35.978 Base-Backbone interact. energy: -0.221 local terms energy: -73.857928 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -2.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -394.853497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.853497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.853497 (E_RNA) where: Base-Base interactions energy: -262.953 where: short stacking energy: -121.979 Base-Backbone interact. energy: -0.030 local terms energy: -131.870686 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -386.192675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.192675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.192675 (E_RNA) where: Base-Base interactions energy: -266.134 where: short stacking energy: -119.883 Base-Backbone interact. energy: -0.165 local terms energy: -119.893887 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -382.425551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.425551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.425551 (E_RNA) where: Base-Base interactions energy: -257.061 where: short stacking energy: -117.248 Base-Backbone interact. energy: -0.017 local terms energy: -125.347446 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -34.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -341.387310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.387310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.387310 (E_RNA) where: Base-Base interactions energy: -236.541 where: short stacking energy: -93.425 Base-Backbone interact. energy: 2.718 local terms energy: -107.564804 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -25.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -317.695586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.695586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.695586 (E_RNA) where: Base-Base interactions energy: -209.742 where: short stacking energy: -93.759 Base-Backbone interact. energy: -0.199 local terms energy: -107.754560 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -29.273 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: 377 Temperature: 1.150000 Total energy: -345.793422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.793422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.793422 (E_RNA) where: Base-Base interactions energy: -230.144 where: short stacking energy: -102.937 Base-Backbone interact. energy: -0.148 local terms energy: -115.501443 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -318.444374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.444374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.444374 (E_RNA) where: Base-Base interactions energy: -219.556 where: short stacking energy: -88.330 Base-Backbone interact. energy: -0.027 local terms energy: -98.861520 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -29.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -208.216553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.216553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.216553 (E_RNA) where: Base-Base interactions energy: -127.406 where: short stacking energy: -65.647 Base-Backbone interact. energy: -0.053 local terms energy: -80.757998 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -11.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -108.660912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.660912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.660912 (E_RNA) where: Base-Base interactions energy: -42.095 where: short stacking energy: -37.505 Base-Backbone interact. energy: 0.229 local terms energy: -66.794475 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -4.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -106.033873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.033873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.033873 (E_RNA) where: Base-Base interactions energy: -42.063 where: short stacking energy: -29.961 Base-Backbone interact. energy: -0.312 local terms energy: -63.658939 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -10.534 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: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -388.415868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.415868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.415868 (E_RNA) where: Base-Base interactions energy: -262.810 where: short stacking energy: -121.942 Base-Backbone interact. energy: -0.160 local terms energy: -125.445930 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -18.536 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: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -385.013255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.013255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.013255 (E_RNA) where: Base-Base interactions energy: -264.787 where: short stacking energy: -111.191 Base-Backbone interact. energy: -0.320 local terms energy: -119.906412 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -378.730772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.730772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.730772 (E_RNA) where: Base-Base interactions energy: -258.353 where: short stacking energy: -119.574 Base-Backbone interact. energy: -0.494 local terms energy: -119.883871 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -331.425594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.425594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.425594 (E_RNA) where: Base-Base interactions energy: -227.173 where: short stacking energy: -96.083 Base-Backbone interact. energy: -0.040 local terms energy: -104.212571 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -356.668014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.668014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.668014 (E_RNA) where: Base-Base interactions energy: -242.476 where: short stacking energy: -102.776 Base-Backbone interact. energy: -0.227 local terms energy: -113.965092 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -16.039 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: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -316.997582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.997582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.997582 (E_RNA) where: Base-Base interactions energy: -213.268 where: short stacking energy: -94.507 Base-Backbone interact. energy: -0.004 local terms energy: -103.725573 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -278.430835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.430835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.430835 (E_RNA) where: Base-Base interactions energy: -189.739 where: short stacking energy: -82.768 Base-Backbone interact. energy: -0.124 local terms energy: -88.567577 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -20.185 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: 378 Temperature: 1.250000 Total energy: -224.660332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.660332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.660332 (E_RNA) where: Base-Base interactions energy: -139.615 where: short stacking energy: -59.440 Base-Backbone interact. energy: 0.123 local terms energy: -85.169013 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -10.030 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: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -107.787256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.787256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.787256 (E_RNA) where: Base-Base interactions energy: -31.915 where: short stacking energy: -26.800 Base-Backbone interact. energy: -0.400 local terms energy: -75.472112 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -0.706 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: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -103.485888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.485888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.485888 (E_RNA) where: Base-Base interactions energy: -40.454 where: short stacking energy: -24.839 Base-Backbone interact. energy: -0.587 local terms energy: -62.445203 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -1.537 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: 379 Temperature: 0.900000 Total energy: -394.633456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.633456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.633456 (E_RNA) where: Base-Base interactions energy: -268.468 where: short stacking energy: -119.869 Base-Backbone interact. energy: 0.952 local terms energy: -127.116870 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -394.732560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.732560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.732560 (E_RNA) where: Base-Base interactions energy: -268.882 where: short stacking energy: -116.332 Base-Backbone interact. energy: -0.242 local terms energy: -125.609365 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -16.572 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: 7 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -374.772394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.772394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.772394 (E_RNA) where: Base-Base interactions energy: -249.616 where: short stacking energy: -118.185 Base-Backbone interact. energy: -0.487 local terms energy: -124.669528 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -360.405299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.405299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.405299 (E_RNA) where: Base-Base interactions energy: -244.225 where: short stacking energy: -108.911 Base-Backbone interact. energy: -0.123 local terms energy: -116.057667 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -13.883 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: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -312.338092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.338092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.338092 (E_RNA) where: Base-Base interactions energy: -205.536 where: short stacking energy: -88.418 Base-Backbone interact. energy: 1.567 local terms energy: -108.369186 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -15.555 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: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -321.379791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.379791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.379791 (E_RNA) where: Base-Base interactions energy: -209.733 where: short stacking energy: -93.540 Base-Backbone interact. energy: -0.194 local terms energy: -111.453386 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -274.768437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.768437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.768437 (E_RNA) where: Base-Base interactions energy: -179.601 where: short stacking energy: -86.051 Base-Backbone interact. energy: 0.537 local terms energy: -95.704650 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -21.946 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: 379 Temperature: 1.250000 Total energy: -217.258812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.258812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.258812 (E_RNA) where: Base-Base interactions energy: -120.106 where: short stacking energy: -63.932 Base-Backbone interact. energy: 0.518 local terms energy: -97.671326 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -17.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -114.027877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.027877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.027877 (E_RNA) where: Base-Base interactions energy: -33.483 where: short stacking energy: -33.483 Base-Backbone interact. energy: -0.018 local terms energy: -80.527039 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -119.587305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.587305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.587305 (E_RNA) where: Base-Base interactions energy: -39.848 where: short stacking energy: -33.431 Base-Backbone interact. energy: 0.735 local terms energy: -80.474089 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -3.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -394.645279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.645279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.645279 (E_RNA) where: Base-Base interactions energy: -269.648 where: short stacking energy: -120.907 Base-Backbone interact. energy: -0.127 local terms energy: -124.870177 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -16.619 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: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -379.396781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.396781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.396781 (E_RNA) where: Base-Base interactions energy: -253.533 where: short stacking energy: -116.761 Base-Backbone interact. energy: -0.028 local terms energy: -125.835635 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -384.688044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.688044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.688044 (E_RNA) where: Base-Base interactions energy: -263.063 where: short stacking energy: -115.697 Base-Backbone interact. energy: -0.414 local terms energy: -121.211036 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -354.875775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.875775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.875775 (E_RNA) where: Base-Base interactions energy: -243.287 where: short stacking energy: -101.969 Base-Backbone interact. energy: -0.004 local terms energy: -111.584726 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -33.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -312.168676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.168676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.168676 (E_RNA) where: Base-Base interactions energy: -209.736 where: short stacking energy: -93.965 Base-Backbone interact. energy: -0.189 local terms energy: -102.244095 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -20.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -306.370641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.370641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.370641 (E_RNA) where: Base-Base interactions energy: -202.747 where: short stacking energy: -88.527 Base-Backbone interact. energy: -0.010 local terms energy: -103.614457 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -285.221903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.221903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.221903 (E_RNA) where: Base-Base interactions energy: -197.781 where: short stacking energy: -85.000 Base-Backbone interact. energy: -1.183 local terms energy: -86.257906 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -182.442148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.442148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.442148 (E_RNA) where: Base-Base interactions energy: -102.853 where: short stacking energy: -47.310 Base-Backbone interact. energy: 0.241 local terms energy: -79.829674 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -6.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -130.406697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.406697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.406697 (E_RNA) where: Base-Base interactions energy: -66.605 where: short stacking energy: -49.377 Base-Backbone interact. energy: 0.731 local terms energy: -64.533408 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: -0.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -111.104084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.104084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.104084 (E_RNA) where: Base-Base interactions energy: -53.397 where: short stacking energy: -31.649 Base-Backbone interact. energy: 0.338 local terms energy: -58.045262 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -10.282 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: 0.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -392.615708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.615708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.615708 (E_RNA) where: Base-Base interactions energy: -269.704 where: short stacking energy: -124.463 Base-Backbone interact. energy: -0.003 local terms energy: -122.908918 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -385.744635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.744635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.744635 (E_RNA) where: Base-Base interactions energy: -262.778 where: short stacking energy: -115.684 Base-Backbone interact. energy: -0.089 local terms energy: -122.877739 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -34.701 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: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -368.502245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.502245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.502245 (E_RNA) where: Base-Base interactions energy: -253.886 where: short stacking energy: -109.157 Base-Backbone interact. energy: -0.699 local terms energy: -113.917248 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -30.126 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: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -374.610017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.610017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.610017 (E_RNA) where: Base-Base interactions energy: -255.359 where: short stacking energy: -119.556 Base-Backbone interact. energy: -0.337 local terms energy: -118.913373 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -325.880419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.880419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.880419 (E_RNA) where: Base-Base interactions energy: -221.930 where: short stacking energy: -90.228 Base-Backbone interact. energy: -0.946 local terms energy: -103.004341 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -26.715 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: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -312.434694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.434694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.434694 (E_RNA) where: Base-Base interactions energy: -212.191 where: short stacking energy: -91.456 Base-Backbone interact. energy: -0.528 local terms energy: -99.715977 where: bonds (distance) C4'-P energy: -11.683 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -296.919906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.919906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.919906 (E_RNA) where: Base-Base interactions energy: -213.126 where: short stacking energy: -75.241 Base-Backbone interact. energy: -0.086 local terms energy: -83.708307 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -23.297 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: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -185.583507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.583507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.583507 (E_RNA) where: Base-Base interactions energy: -105.228 where: short stacking energy: -54.919 Base-Backbone interact. energy: -0.191 local terms energy: -80.164905 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -7.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -128.442303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.442303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.442303 (E_RNA) where: Base-Base interactions energy: -54.150 where: short stacking energy: -32.822 Base-Backbone interact. energy: -0.847 local terms energy: -73.444713 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -1.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -109.015386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.015386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.015386 (E_RNA) where: Base-Base interactions energy: -41.546 where: short stacking energy: -33.932 Base-Backbone interact. energy: 0.487 local terms energy: -67.957035 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -2.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -391.020252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.020252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.020252 (E_RNA) where: Base-Base interactions energy: -262.945 where: short stacking energy: -116.684 Base-Backbone interact. energy: 0.045 local terms energy: -128.120686 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -20.757 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: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -387.883838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.883838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.883838 (E_RNA) where: Base-Base interactions energy: -262.028 where: short stacking energy: -118.236 Base-Backbone interact. energy: -0.012 local terms energy: -125.843685 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -377.260499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.260499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.260499 (E_RNA) where: Base-Base interactions energy: -254.312 where: short stacking energy: -112.944 Base-Backbone interact. energy: -0.022 local terms energy: -122.926233 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -37.481 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: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -376.690549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.690549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.690549 (E_RNA) where: Base-Base interactions energy: -261.412 where: short stacking energy: -118.819 Base-Backbone interact. energy: -0.266 local terms energy: -115.013018 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -38.277 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: 382 Temperature: 1.100000 Total energy: -327.884808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.884808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.884808 (E_RNA) where: Base-Base interactions energy: -224.407 where: short stacking energy: -93.978 Base-Backbone interact. energy: 0.397 local terms energy: -103.874362 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -14.885 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: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -308.143223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.143223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.143223 (E_RNA) where: Base-Base interactions energy: -205.362 where: short stacking energy: -87.663 Base-Backbone interact. energy: 0.301 local terms energy: -103.082216 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -277.973806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.973806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.973806 (E_RNA) where: Base-Base interactions energy: -192.713 where: short stacking energy: -77.515 Base-Backbone interact. energy: 0.679 local terms energy: -85.939419 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -227.402320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.402320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.402320 (E_RNA) where: Base-Base interactions energy: -138.252 where: short stacking energy: -64.840 Base-Backbone interact. energy: -0.391 local terms energy: -88.760155 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -14.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -111.723612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.723612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.723612 (E_RNA) where: Base-Base interactions energy: -42.194 where: short stacking energy: -39.335 Base-Backbone interact. energy: -0.078 local terms energy: -69.451350 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -6.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -110.293792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.293792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.293792 (E_RNA) where: Base-Base interactions energy: -36.732 where: short stacking energy: -33.591 Base-Backbone interact. energy: -0.371 local terms energy: -73.190046 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -7.384 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: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -394.051600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.051600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.051600 (E_RNA) where: Base-Base interactions energy: -269.186 where: short stacking energy: -122.810 Base-Backbone interact. energy: -1.079 local terms energy: -123.787103 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -19.246 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: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -379.623047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.623047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.623047 (E_RNA) where: Base-Base interactions energy: -248.254 where: short stacking energy: -114.411 Base-Backbone interact. energy: -0.003 local terms energy: -131.366051 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -373.812682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.812682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.812682 (E_RNA) where: Base-Base interactions energy: -258.165 where: short stacking energy: -109.926 Base-Backbone interact. energy: 0.558 local terms energy: -116.205966 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -32.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -375.591280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.591280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.591280 (E_RNA) where: Base-Base interactions energy: -251.404 where: short stacking energy: -109.840 Base-Backbone interact. energy: -0.567 local terms energy: -123.621248 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -35.567 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: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -327.122656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.122656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.122656 (E_RNA) where: Base-Base interactions energy: -221.846 where: short stacking energy: -90.709 Base-Backbone interact. energy: -0.063 local terms energy: -105.213987 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -305.309699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.309699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.309699 (E_RNA) where: Base-Base interactions energy: -207.578 where: short stacking energy: -87.723 Base-Backbone interact. energy: -0.140 local terms energy: -97.590937 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -22.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -233.215236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.215236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.215236 (E_RNA) where: Base-Base interactions energy: -155.121 where: short stacking energy: -76.381 Base-Backbone interact. energy: -0.034 local terms energy: -78.060297 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -17.282 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: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -186.706617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.706617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.706617 (E_RNA) where: Base-Base interactions energy: -103.635 where: short stacking energy: -49.526 Base-Backbone interact. energy: -0.242 local terms energy: -82.830366 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -6.817 tors. eta vs tors. theta energy: -12.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -109.508632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.508632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.508632 (E_RNA) where: Base-Base interactions energy: -31.736 where: short stacking energy: -30.647 Base-Backbone interact. energy: 0.248 local terms energy: -78.020869 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -0.636 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: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -108.935347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.935347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.935347 (E_RNA) where: Base-Base interactions energy: -45.698 where: short stacking energy: -31.335 Base-Backbone interact. energy: -0.237 local terms energy: -63.000473 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -5.656 tors. eta vs tors. theta energy: 0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -388.419002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.419002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.419002 (E_RNA) where: Base-Base interactions energy: -261.235 where: short stacking energy: -113.385 Base-Backbone interact. energy: -0.132 local terms energy: -127.052236 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -19.413 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: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -395.464894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.464894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.464894 (E_RNA) where: Base-Base interactions energy: -263.875 where: short stacking energy: -122.248 Base-Backbone interact. energy: -0.034 local terms energy: -131.555729 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -379.049694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.049694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.049694 (E_RNA) where: Base-Base interactions energy: -263.097 where: short stacking energy: -120.098 Base-Backbone interact. energy: -0.004 local terms energy: -115.947826 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -383.507919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.507919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.507919 (E_RNA) where: Base-Base interactions energy: -263.800 where: short stacking energy: -119.075 Base-Backbone interact. energy: -0.630 local terms energy: -119.078564 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -331.500314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.500314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.500314 (E_RNA) where: Base-Base interactions energy: -207.833 where: short stacking energy: -92.036 Base-Backbone interact. energy: -0.011 local terms energy: -123.656672 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -314.302807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.302807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.302807 (E_RNA) where: Base-Base interactions energy: -212.035 where: short stacking energy: -87.927 Base-Backbone interact. energy: -0.774 local terms energy: -101.493964 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -17.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -245.984825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.984825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.984825 (E_RNA) where: Base-Base interactions energy: -150.490 where: short stacking energy: -65.553 Base-Backbone interact. energy: 0.304 local terms energy: -95.798634 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -18.641 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: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -184.763776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.763776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.763776 (E_RNA) where: Base-Base interactions energy: -100.816 where: short stacking energy: -47.954 Base-Backbone interact. energy: -0.557 local terms energy: -83.390890 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -4.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -122.268602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.268602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.268602 (E_RNA) where: Base-Base interactions energy: -51.397 where: short stacking energy: -41.195 Base-Backbone interact. energy: -0.316 local terms energy: -70.555954 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: 3.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -104.705392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.705392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.705392 (E_RNA) where: Base-Base interactions energy: -36.870 where: short stacking energy: -25.945 Base-Backbone interact. energy: -0.538 local terms energy: -67.297844 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -12.515 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: 2.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -392.711190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.711190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.711190 (E_RNA) where: Base-Base interactions energy: -269.927 where: short stacking energy: -121.769 Base-Backbone interact. energy: -0.710 local terms energy: -122.074548 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -17.008 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: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -393.176332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.176332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.176332 (E_RNA) where: Base-Base interactions energy: -268.668 where: short stacking energy: -119.704 Base-Backbone interact. energy: -0.401 local terms energy: -124.107420 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -377.197468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.197468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.197468 (E_RNA) where: Base-Base interactions energy: -255.835 where: short stacking energy: -112.489 Base-Backbone interact. energy: -0.235 local terms energy: -121.127351 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -369.666407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.666407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.666407 (E_RNA) where: Base-Base interactions energy: -243.774 where: short stacking energy: -112.046 Base-Backbone interact. energy: -0.460 local terms energy: -125.432126 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -318.680266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.680266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.680266 (E_RNA) where: Base-Base interactions energy: -208.400 where: short stacking energy: -80.962 Base-Backbone interact. energy: 0.444 local terms energy: -110.724795 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -332.327255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.327255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.327255 (E_RNA) where: Base-Base interactions energy: -221.706 where: short stacking energy: -89.763 Base-Backbone interact. energy: -0.515 local terms energy: -110.106032 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -24.900 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: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -269.197941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.197941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.197941 (E_RNA) where: Base-Base interactions energy: -160.690 where: short stacking energy: -88.498 Base-Backbone interact. energy: 1.580 local terms energy: -110.088297 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -27.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -169.899012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.899012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.899012 (E_RNA) where: Base-Base interactions energy: -94.486 where: short stacking energy: -47.207 Base-Backbone interact. energy: -0.240 local terms energy: -75.173302 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -7.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -96.021276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.021276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.021276 (E_RNA) where: Base-Base interactions energy: -32.144 where: short stacking energy: -21.327 Base-Backbone interact. energy: -0.686 local terms energy: -63.191040 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -5.073 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: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -98.479666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.479666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.479666 (E_RNA) where: Base-Base interactions energy: -36.145 where: short stacking energy: -27.400 Base-Backbone interact. energy: -2.360 local terms energy: -59.974885 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: 4.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -395.744684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.744684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.744684 (E_RNA) where: Base-Base interactions energy: -265.837 where: short stacking energy: -121.757 Base-Backbone interact. energy: -0.317 local terms energy: -129.590619 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -38.269 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: 386 Temperature: 0.950000 Total energy: -385.652965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.652965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.652965 (E_RNA) where: Base-Base interactions energy: -265.128 where: short stacking energy: -121.975 Base-Backbone interact. energy: -0.423 local terms energy: -120.102442 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -387.403831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.403831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.403831 (E_RNA) where: Base-Base interactions energy: -261.442 where: short stacking energy: -123.815 Base-Backbone interact. energy: 0.371 local terms energy: -126.333541 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -378.804900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.804900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.804900 (E_RNA) where: Base-Base interactions energy: -258.699 where: short stacking energy: -123.003 Base-Backbone interact. energy: -0.662 local terms energy: -119.443983 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -316.943370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.943370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.943370 (E_RNA) where: Base-Base interactions energy: -208.182 where: short stacking energy: -80.958 Base-Backbone interact. energy: -0.150 local terms energy: -108.611390 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -24.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -304.399878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.399878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.399878 (E_RNA) where: Base-Base interactions energy: -196.261 where: short stacking energy: -85.044 Base-Backbone interact. energy: -0.222 local terms energy: -107.917194 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -196.801187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.801187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.801187 (E_RNA) where: Base-Base interactions energy: -108.878 where: short stacking energy: -49.553 Base-Backbone interact. energy: -1.082 local terms energy: -86.840739 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -6.416 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: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -264.062579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.062579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.062579 (E_RNA) where: Base-Base interactions energy: -164.225 where: short stacking energy: -69.609 Base-Backbone interact. energy: 0.977 local terms energy: -100.814975 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -19.465 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: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -110.440377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.440377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.440377 (E_RNA) where: Base-Base interactions energy: -46.038 where: short stacking energy: -41.373 Base-Backbone interact. energy: -0.119 local terms energy: -64.283188 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -8.506 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: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -97.818736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.818736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.818736 (E_RNA) where: Base-Base interactions energy: -38.995 where: short stacking energy: -29.072 Base-Backbone interact. energy: -0.021 local terms energy: -58.803180 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: 0.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -377.086607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.086607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.086607 (E_RNA) where: Base-Base interactions energy: -262.267 where: short stacking energy: -118.290 Base-Backbone interact. energy: -0.115 local terms energy: -114.704287 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -16.206 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: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -383.209463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.209463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.209463 (E_RNA) where: Base-Base interactions energy: -255.734 where: short stacking energy: -115.587 Base-Backbone interact. energy: -0.860 local terms energy: -126.615367 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -37.892 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: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -377.225782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.225782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.225782 (E_RNA) where: Base-Base interactions energy: -256.803 where: short stacking energy: -109.993 Base-Backbone interact. energy: -0.708 local terms energy: -119.715267 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -370.609229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.609229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.609229 (E_RNA) where: Base-Base interactions energy: -256.531 where: short stacking energy: -117.733 Base-Backbone interact. energy: -0.298 local terms energy: -113.780293 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -34.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -324.052332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.052332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.052332 (E_RNA) where: Base-Base interactions energy: -221.470 where: short stacking energy: -95.679 Base-Backbone interact. energy: -0.244 local terms energy: -102.338014 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -24.063 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: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -314.626990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.626990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.626990 (E_RNA) where: Base-Base interactions energy: -211.710 where: short stacking energy: -87.276 Base-Backbone interact. energy: -0.898 local terms energy: -102.019344 where: bonds (distance) C4'-P energy: -11.455 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -199.844878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.844878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.844878 (E_RNA) where: Base-Base interactions energy: -110.063 where: short stacking energy: -51.303 Base-Backbone interact. energy: -0.409 local terms energy: -89.372275 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -10.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -247.497738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.497738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.497738 (E_RNA) where: Base-Base interactions energy: -152.814 where: short stacking energy: -68.695 Base-Backbone interact. energy: -0.161 local terms energy: -94.522047 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -125.767531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.767531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.767531 (E_RNA) where: Base-Base interactions energy: -56.085 where: short stacking energy: -39.718 Base-Backbone interact. energy: -0.298 local terms energy: -69.384829 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: 5.994 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: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -103.943222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.943222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.943222 (E_RNA) where: Base-Base interactions energy: -39.029 where: short stacking energy: -30.743 Base-Backbone interact. energy: -0.121 local terms energy: -64.793193 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -2.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -397.365738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.365738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.365738 (E_RNA) where: Base-Base interactions energy: -273.481 where: short stacking energy: -123.245 Base-Backbone interact. energy: -0.011 local terms energy: -123.874130 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -386.852340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.852340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.852340 (E_RNA) where: Base-Base interactions energy: -261.308 where: short stacking energy: -113.720 Base-Backbone interact. energy: -0.188 local terms energy: -125.355863 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -386.618957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.618957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.618957 (E_RNA) where: Base-Base interactions energy: -258.700 where: short stacking energy: -110.837 Base-Backbone interact. energy: -0.088 local terms energy: -127.831325 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -371.527496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.527496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.527496 (E_RNA) where: Base-Base interactions energy: -249.008 where: short stacking energy: -115.189 Base-Backbone interact. energy: -0.088 local terms energy: -122.431579 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -334.694455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.694455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.694455 (E_RNA) where: Base-Base interactions energy: -229.362 where: short stacking energy: -95.705 Base-Backbone interact. energy: -0.000 local terms energy: -105.332393 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -29.051 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: 388 Temperature: 1.150000 Total energy: -305.436653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.436653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.436653 (E_RNA) where: Base-Base interactions energy: -208.245 where: short stacking energy: -93.126 Base-Backbone interact. energy: -0.507 local terms energy: -96.684684 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -23.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -222.672905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.672905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.672905 (E_RNA) where: Base-Base interactions energy: -137.557 where: short stacking energy: -71.926 Base-Backbone interact. energy: 1.480 local terms energy: -86.595935 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -14.956 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: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -194.503567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.503567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.503567 (E_RNA) where: Base-Base interactions energy: -101.310 where: short stacking energy: -61.190 Base-Backbone interact. energy: -0.058 local terms energy: -93.135453 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -13.499 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: 388 Temperature: 1.300000 Total energy: -113.839540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.839540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.839540 (E_RNA) where: Base-Base interactions energy: -42.309 where: short stacking energy: -33.551 Base-Backbone interact. energy: -0.176 local terms energy: -71.354241 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -4.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -107.256522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.256522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.256522 (E_RNA) where: Base-Base interactions energy: -38.903 where: short stacking energy: -34.605 Base-Backbone interact. energy: -0.484 local terms energy: -67.869113 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -1.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -393.716196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.716196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.716196 (E_RNA) where: Base-Base interactions energy: -266.847 where: short stacking energy: -109.150 Base-Backbone interact. energy: -0.356 local terms energy: -126.512871 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -384.858859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.858859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.858859 (E_RNA) where: Base-Base interactions energy: -258.076 where: short stacking energy: -121.423 Base-Backbone interact. energy: -0.010 local terms energy: -126.771955 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -368.364387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.364387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.364387 (E_RNA) where: Base-Base interactions energy: -243.137 where: short stacking energy: -106.261 Base-Backbone interact. energy: -1.040 local terms energy: -124.187084 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -33.546 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: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -342.009775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.009775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.009775 (E_RNA) where: Base-Base interactions energy: -229.401 where: short stacking energy: -83.998 Base-Backbone interact. energy: -0.215 local terms energy: -112.394282 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -27.620 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: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -368.540576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.540576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.540576 (E_RNA) where: Base-Base interactions energy: -243.879 where: short stacking energy: -104.942 Base-Backbone interact. energy: -1.319 local terms energy: -123.342742 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -320.948540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.948540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.948540 (E_RNA) where: Base-Base interactions energy: -207.644 where: short stacking energy: -91.267 Base-Backbone interact. energy: 1.161 local terms energy: -114.465853 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -25.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -251.606118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.606118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.606118 (E_RNA) where: Base-Base interactions energy: -143.917 where: short stacking energy: -75.872 Base-Backbone interact. energy: -0.006 local terms energy: -107.683440 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -124.205660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.205660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.205660 (E_RNA) where: Base-Base interactions energy: -51.056 where: short stacking energy: -45.755 Base-Backbone interact. energy: 0.935 local terms energy: -74.084995 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -6.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -111.661383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.661383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.661383 (E_RNA) where: Base-Base interactions energy: -41.128 where: short stacking energy: -41.228 Base-Backbone interact. energy: 2.646 local terms energy: -73.178623 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -6.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -125.260790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.260790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.260790 (E_RNA) where: Base-Base interactions energy: -51.588 where: short stacking energy: -37.335 Base-Backbone interact. energy: 0.512 local terms energy: -74.184415 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -3.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -392.922651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.922651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.922651 (E_RNA) where: Base-Base interactions energy: -268.089 where: short stacking energy: -118.333 Base-Backbone interact. energy: -0.140 local terms energy: -124.693200 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -393.473965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.473965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.473965 (E_RNA) where: Base-Base interactions energy: -276.982 where: short stacking energy: -120.308 Base-Backbone interact. energy: -0.331 local terms energy: -116.161107 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -34.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -347.732786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.732786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.732786 (E_RNA) where: Base-Base interactions energy: -241.600 where: short stacking energy: -89.594 Base-Backbone interact. energy: 0.702 local terms energy: -106.834331 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -20.681 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: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -349.594184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.594184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.594184 (E_RNA) where: Base-Base interactions energy: -233.938 where: short stacking energy: -104.896 Base-Backbone interact. energy: -0.087 local terms energy: -115.569037 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -363.683221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.683221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.683221 (E_RNA) where: Base-Base interactions energy: -246.278 where: short stacking energy: -115.135 Base-Backbone interact. energy: -0.002 local terms energy: -117.402848 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -324.963823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.963823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.963823 (E_RNA) where: Base-Base interactions energy: -221.874 where: short stacking energy: -97.467 Base-Backbone interact. energy: -0.402 local terms energy: -102.687443 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -24.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -251.730833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.730833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.730833 (E_RNA) where: Base-Base interactions energy: -158.708 where: short stacking energy: -69.111 Base-Backbone interact. energy: -0.323 local terms energy: -92.699824 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -14.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -160.123258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.123258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.123258 (E_RNA) where: Base-Base interactions energy: -90.757 where: short stacking energy: -60.176 Base-Backbone interact. energy: -0.146 local terms energy: -69.220427 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -8.994 tors. eta vs tors. theta energy: -8.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -164.568071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.568071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.568071 (E_RNA) where: Base-Base interactions energy: -99.301 where: short stacking energy: -36.687 Base-Backbone interact. energy: 0.853 local terms energy: -66.120112 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -15.222 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: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -117.889865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.889865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.889865 (E_RNA) where: Base-Base interactions energy: -50.969 where: short stacking energy: -30.403 Base-Backbone interact. energy: -0.495 local terms energy: -66.426339 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -10.036 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -2.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -395.358871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.358871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.358871 (E_RNA) where: Base-Base interactions energy: -277.985 where: short stacking energy: -115.470 Base-Backbone interact. energy: -0.599 local terms energy: -116.775322 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -31.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -363.226334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.226334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.226334 (E_RNA) where: Base-Base interactions energy: -254.592 where: short stacking energy: -89.590 Base-Backbone interact. energy: -0.338 local terms energy: -108.296312 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -19.647 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: 391 Temperature: 1.000000 Total energy: -376.777246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.777246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.777246 (E_RNA) where: Base-Base interactions energy: -258.684 where: short stacking energy: -112.850 Base-Backbone interact. energy: -0.512 local terms energy: -117.580714 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -376.692843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.692843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.692843 (E_RNA) where: Base-Base interactions energy: -259.193 where: short stacking energy: -116.825 Base-Backbone interact. energy: -0.002 local terms energy: -117.497714 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -32.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -327.355422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.355422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.355422 (E_RNA) where: Base-Base interactions energy: -214.042 where: short stacking energy: -98.884 Base-Backbone interact. energy: -0.096 local terms energy: -113.217992 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -18.905 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: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -324.762493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.762493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.762493 (E_RNA) where: Base-Base interactions energy: -218.806 where: short stacking energy: -96.689 Base-Backbone interact. energy: -0.051 local terms energy: -105.905067 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -10.194 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: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -241.546692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.546692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.546692 (E_RNA) where: Base-Base interactions energy: -147.665 where: short stacking energy: -66.644 Base-Backbone interact. energy: -0.236 local terms energy: -93.645483 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -216.953087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.953087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.953087 (E_RNA) where: Base-Base interactions energy: -135.125 where: short stacking energy: -71.162 Base-Backbone interact. energy: -0.602 local terms energy: -81.226560 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -11.578 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -15.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -121.328438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.328438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.328438 (E_RNA) where: Base-Base interactions energy: -38.593 where: short stacking energy: -38.408 Base-Backbone interact. energy: -0.577 local terms energy: -82.158220 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -2.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -109.591884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.591884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.591884 (E_RNA) where: Base-Base interactions energy: -31.596 where: short stacking energy: -29.650 Base-Backbone interact. energy: -0.306 local terms energy: -77.689859 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -11.298 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: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -389.385450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.385450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.385450 (E_RNA) where: Base-Base interactions energy: -273.107 where: short stacking energy: -118.792 Base-Backbone interact. energy: -0.435 local terms energy: -115.842880 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -345.939396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.939396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.939396 (E_RNA) where: Base-Base interactions energy: -225.568 where: short stacking energy: -92.667 Base-Backbone interact. energy: -1.248 local terms energy: -119.123232 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -17.280 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: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -374.660021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.660021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.660021 (E_RNA) where: Base-Base interactions energy: -254.022 where: short stacking energy: -115.479 Base-Backbone interact. energy: -0.236 local terms energy: -120.401638 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -33.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -372.130725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.130725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.130725 (E_RNA) where: Base-Base interactions energy: -258.217 where: short stacking energy: -107.312 Base-Backbone interact. energy: -0.195 local terms energy: -113.718585 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -31.298 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: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -342.136876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.136876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.136876 (E_RNA) where: Base-Base interactions energy: -229.411 where: short stacking energy: -97.931 Base-Backbone interact. energy: -0.191 local terms energy: -112.535286 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -29.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -323.795225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.795225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.795225 (E_RNA) where: Base-Base interactions energy: -215.338 where: short stacking energy: -101.640 Base-Backbone interact. energy: -0.532 local terms energy: -107.925478 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -15.754 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: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -257.109003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.109003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.109003 (E_RNA) where: Base-Base interactions energy: -159.155 where: short stacking energy: -80.523 Base-Backbone interact. energy: -0.125 local terms energy: -97.829514 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -18.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -212.345672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.345672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.345672 (E_RNA) where: Base-Base interactions energy: -123.148 where: short stacking energy: -58.319 Base-Backbone interact. energy: -0.202 local terms energy: -88.995513 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -10.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -112.574056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.574056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.574056 (E_RNA) where: Base-Base interactions energy: -35.561 where: short stacking energy: -27.698 Base-Backbone interact. energy: 0.605 local terms energy: -77.617954 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: 2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -97.329021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.329021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.329021 (E_RNA) where: Base-Base interactions energy: -43.140 where: short stacking energy: -36.452 Base-Backbone interact. energy: -1.037 local terms energy: -53.152218 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -7.204 flat angles P-C4'-P energy: -11.372 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: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -395.069157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.069157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.069157 (E_RNA) where: Base-Base interactions energy: -265.764 where: short stacking energy: -128.115 Base-Backbone interact. energy: -0.316 local terms energy: -128.988623 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -381.431769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.431769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.431769 (E_RNA) where: Base-Base interactions energy: -259.745 where: short stacking energy: -110.886 Base-Backbone interact. energy: -0.398 local terms energy: -121.288074 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -342.906634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.906634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.906634 (E_RNA) where: Base-Base interactions energy: -237.102 where: short stacking energy: -100.674 Base-Backbone interact. energy: -0.364 local terms energy: -105.440806 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -16.407 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: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -367.570772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.570772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.570772 (E_RNA) where: Base-Base interactions energy: -251.759 where: short stacking energy: -107.912 Base-Backbone interact. energy: -0.514 local terms energy: -115.298015 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -359.461798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.461798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.461798 (E_RNA) where: Base-Base interactions energy: -242.696 where: short stacking energy: -106.856 Base-Backbone interact. energy: -0.032 local terms energy: -116.733939 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -326.169554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.169554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.169554 (E_RNA) where: Base-Base interactions energy: -206.826 where: short stacking energy: -81.902 Base-Backbone interact. energy: -0.880 local terms energy: -118.463432 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -25.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -252.793738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.793738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.793738 (E_RNA) where: Base-Base interactions energy: -151.415 where: short stacking energy: -71.470 Base-Backbone interact. energy: 0.827 local terms energy: -102.205246 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -15.069 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: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -203.153173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.153173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.153173 (E_RNA) where: Base-Base interactions energy: -123.518 where: short stacking energy: -53.065 Base-Backbone interact. energy: -1.390 local terms energy: -78.245685 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -6.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -124.312760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.312760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.312760 (E_RNA) where: Base-Base interactions energy: -50.402 where: short stacking energy: -41.297 Base-Backbone interact. energy: -0.382 local terms energy: -73.528474 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -103.311739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.311739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.311739 (E_RNA) where: Base-Base interactions energy: -45.468 where: short stacking energy: -26.177 Base-Backbone interact. energy: -0.506 local terms energy: -57.338308 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: 3.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -391.077669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.077669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.077669 (E_RNA) where: Base-Base interactions energy: -264.685 where: short stacking energy: -124.356 Base-Backbone interact. energy: -0.013 local terms energy: -126.379812 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -386.610990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.610990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.610990 (E_RNA) where: Base-Base interactions energy: -261.901 where: short stacking energy: -117.026 Base-Backbone interact. energy: -0.010 local terms energy: -124.699758 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -375.486746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.486746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.486746 (E_RNA) where: Base-Base interactions energy: -256.115 where: short stacking energy: -113.481 Base-Backbone interact. energy: -0.744 local terms energy: -118.627468 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -338.121136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.121136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.121136 (E_RNA) where: Base-Base interactions energy: -223.840 where: short stacking energy: -99.255 Base-Backbone interact. energy: -0.089 local terms energy: -114.192227 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -25.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -311.498834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.498834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.498834 (E_RNA) where: Base-Base interactions energy: -207.074 where: short stacking energy: -88.209 Base-Backbone interact. energy: -0.806 local terms energy: -103.618431 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -26.549 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: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -359.531557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.531557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.531557 (E_RNA) where: Base-Base interactions energy: -253.254 where: short stacking energy: -119.487 Base-Backbone interact. energy: -0.281 local terms energy: -105.996127 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -234.433753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.433753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.433753 (E_RNA) where: Base-Base interactions energy: -152.322 where: short stacking energy: -71.111 Base-Backbone interact. energy: -1.311 local terms energy: -80.801397 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -10.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -215.232873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.232873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.232873 (E_RNA) where: Base-Base interactions energy: -122.446 where: short stacking energy: -61.225 Base-Backbone interact. energy: -0.616 local terms energy: -92.170790 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -14.312 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: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -111.851562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.851562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.851562 (E_RNA) where: Base-Base interactions energy: -36.033 where: short stacking energy: -28.887 Base-Backbone interact. energy: -0.063 local terms energy: -75.755081 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: 3.731 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: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -120.819705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.819705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.819705 (E_RNA) where: Base-Base interactions energy: -48.945 where: short stacking energy: -36.836 Base-Backbone interact. energy: -0.462 local terms energy: -71.412652 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -11.422 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: 395 Temperature: 0.900000 Total energy: -393.671811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.671811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.671811 (E_RNA) where: Base-Base interactions energy: -264.887 where: short stacking energy: -119.465 Base-Backbone interact. energy: -1.103 local terms energy: -127.681631 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -386.233177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.233177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.233177 (E_RNA) where: Base-Base interactions energy: -261.268 where: short stacking energy: -115.286 Base-Backbone interact. energy: -0.000 local terms energy: -124.964465 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -382.931292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.931292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.931292 (E_RNA) where: Base-Base interactions energy: -261.681 where: short stacking energy: -125.491 Base-Backbone interact. energy: -0.040 local terms energy: -121.209679 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -339.905527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.905527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.905527 (E_RNA) where: Base-Base interactions energy: -225.509 where: short stacking energy: -93.434 Base-Backbone interact. energy: -0.003 local terms energy: -114.394358 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -321.557545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.557545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.557545 (E_RNA) where: Base-Base interactions energy: -214.540 where: short stacking energy: -84.176 Base-Backbone interact. energy: 0.052 local terms energy: -107.069391 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -25.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -367.495093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.495093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.495093 (E_RNA) where: Base-Base interactions energy: -243.460 where: short stacking energy: -107.114 Base-Backbone interact. energy: -0.208 local terms energy: -123.826581 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -33.579 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: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -222.524493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.524493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.524493 (E_RNA) where: Base-Base interactions energy: -144.904 where: short stacking energy: -63.292 Base-Backbone interact. energy: -0.180 local terms energy: -77.440319 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -14.681 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: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -213.726463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.726463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.726463 (E_RNA) where: Base-Base interactions energy: -135.882 where: short stacking energy: -58.794 Base-Backbone interact. energy: -0.789 local terms energy: -77.055543 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -12.545 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: 395 Temperature: 1.300000 Total energy: -123.090115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.090115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.090115 (E_RNA) where: Base-Base interactions energy: -51.972 where: short stacking energy: -33.244 Base-Backbone interact. energy: 0.654 local terms energy: -71.772018 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -8.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -104.972688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.972688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.972688 (E_RNA) where: Base-Base interactions energy: -41.121 where: short stacking energy: -25.800 Base-Backbone interact. energy: -0.546 local terms energy: -63.305875 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -5.873 tors. eta vs tors. theta energy: 3.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -389.815555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.815555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.815555 (E_RNA) where: Base-Base interactions energy: -261.844 where: short stacking energy: -117.968 Base-Backbone interact. energy: -0.088 local terms energy: -127.883975 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -378.302780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.302780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.302780 (E_RNA) where: Base-Base interactions energy: -260.592 where: short stacking energy: -118.287 Base-Backbone interact. energy: -0.340 local terms energy: -117.369985 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -374.006729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.006729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.006729 (E_RNA) where: Base-Base interactions energy: -254.258 where: short stacking energy: -117.340 Base-Backbone interact. energy: -0.165 local terms energy: -119.583328 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -341.051131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.051131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.051131 (E_RNA) where: Base-Base interactions energy: -242.064 where: short stacking energy: -95.592 Base-Backbone interact. energy: -0.030 local terms energy: -98.956513 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -369.874506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.874506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.874506 (E_RNA) where: Base-Base interactions energy: -247.085 where: short stacking energy: -115.232 Base-Backbone interact. energy: -0.013 local terms energy: -122.776422 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -16.987 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: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -316.159504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.159504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.159504 (E_RNA) where: Base-Base interactions energy: -222.466 where: short stacking energy: -90.627 Base-Backbone interact. energy: -0.143 local terms energy: -93.549744 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -29.284 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: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -257.059361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.059361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.059361 (E_RNA) where: Base-Base interactions energy: -160.467 where: short stacking energy: -69.323 Base-Backbone interact. energy: -0.135 local terms energy: -96.457651 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -11.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -220.708686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.708686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.708686 (E_RNA) where: Base-Base interactions energy: -128.009 where: short stacking energy: -66.766 Base-Backbone interact. energy: -0.909 local terms energy: -91.791530 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -16.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -118.584463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.584463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.584463 (E_RNA) where: Base-Base interactions energy: -59.076 where: short stacking energy: -45.062 Base-Backbone interact. energy: 1.436 local terms energy: -60.944810 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -0.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -107.072177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.072177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.072177 (E_RNA) where: Base-Base interactions energy: -36.597 where: short stacking energy: -23.759 Base-Backbone interact. energy: 0.159 local terms energy: -70.634125 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: 3.790 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: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -395.784872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.784872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.784872 (E_RNA) where: Base-Base interactions energy: -272.953 where: short stacking energy: -121.189 Base-Backbone interact. energy: -0.174 local terms energy: -122.657914 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -37.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -393.755528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.755528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.755528 (E_RNA) where: Base-Base interactions energy: -257.597 where: short stacking energy: -124.382 Base-Backbone interact. energy: -0.801 local terms energy: -135.357439 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -380.069965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.069965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.069965 (E_RNA) where: Base-Base interactions energy: -262.109 where: short stacking energy: -117.882 Base-Backbone interact. energy: -0.950 local terms energy: -117.010532 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -364.222512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.222512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.222512 (E_RNA) where: Base-Base interactions energy: -244.845 where: short stacking energy: -107.540 Base-Backbone interact. energy: -0.027 local terms energy: -119.351441 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -31.961 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: 397 Temperature: 1.100000 Total energy: -322.024908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.024908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.024908 (E_RNA) where: Base-Base interactions energy: -220.355 where: short stacking energy: -91.278 Base-Backbone interact. energy: -0.290 local terms energy: -101.379246 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -279.455791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.455791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.455791 (E_RNA) where: Base-Base interactions energy: -169.637 where: short stacking energy: -86.228 Base-Backbone interact. energy: -1.080 local terms energy: -108.739269 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -23.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -288.618791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.618791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.618791 (E_RNA) where: Base-Base interactions energy: -194.075 where: short stacking energy: -73.798 Base-Backbone interact. energy: -0.015 local terms energy: -94.528871 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -21.988 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: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -169.867472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.867472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.867472 (E_RNA) where: Base-Base interactions energy: -84.812 where: short stacking energy: -40.152 Base-Backbone interact. energy: -0.460 local terms energy: -84.595655 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -5.917 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: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -113.393330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.393330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.393330 (E_RNA) where: Base-Base interactions energy: -50.266 where: short stacking energy: -33.320 Base-Backbone interact. energy: 0.447 local terms energy: -63.574196 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: -1.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -102.441038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.441038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.441038 (E_RNA) where: Base-Base interactions energy: -25.574 where: short stacking energy: -23.898 Base-Backbone interact. energy: -0.253 local terms energy: -76.614076 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -2.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -397.519719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.519719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.519719 (E_RNA) where: Base-Base interactions energy: -273.984 where: short stacking energy: -121.063 Base-Backbone interact. energy: -0.631 local terms energy: -122.904441 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -396.999336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.999336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.999336 (E_RNA) where: Base-Base interactions energy: -266.751 where: short stacking energy: -118.523 Base-Backbone interact. energy: -1.133 local terms energy: -129.114856 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -373.244449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.244449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.244449 (E_RNA) where: Base-Base interactions energy: -251.841 where: short stacking energy: -116.152 Base-Backbone interact. energy: -0.006 local terms energy: -121.397651 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -359.787164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.787164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.787164 (E_RNA) where: Base-Base interactions energy: -244.475 where: short stacking energy: -102.653 Base-Backbone interact. energy: -0.024 local terms energy: -115.288895 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -332.867954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.867954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.867954 (E_RNA) where: Base-Base interactions energy: -220.917 where: short stacking energy: -94.186 Base-Backbone interact. energy: -0.068 local terms energy: -111.882918 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -22.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -278.226732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.226732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.226732 (E_RNA) where: Base-Base interactions energy: -183.941 where: short stacking energy: -78.848 Base-Backbone interact. energy: -0.051 local terms energy: -94.234910 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -14.393 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: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -310.732608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.732608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.732608 (E_RNA) where: Base-Base interactions energy: -206.137 where: short stacking energy: -91.863 Base-Backbone interact. energy: 1.817 local terms energy: -106.412703 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -139.940197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.940197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.940197 (E_RNA) where: Base-Base interactions energy: -62.963 where: short stacking energy: -45.263 Base-Backbone interact. energy: -0.733 local terms energy: -76.243753 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -7.962 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: 398 Temperature: 1.300000 Total energy: -153.062913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.062913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.062913 (E_RNA) where: Base-Base interactions energy: -82.970 where: short stacking energy: -51.265 Base-Backbone interact. energy: -0.299 local terms energy: -69.793930 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -6.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -107.337637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.337637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.337637 (E_RNA) where: Base-Base interactions energy: -48.710 where: short stacking energy: -32.470 Base-Backbone interact. energy: -0.806 local terms energy: -57.821901 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -6.067 flat angles P-C4'-P energy: -11.694 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: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -399.858701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.858701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.858701 (E_RNA) where: Base-Base interactions energy: -268.909 where: short stacking energy: -121.355 Base-Backbone interact. energy: -1.188 local terms energy: -129.762057 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -388.076316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.076316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.076316 (E_RNA) where: Base-Base interactions energy: -268.321 where: short stacking energy: -115.317 Base-Backbone interact. energy: -0.001 local terms energy: -119.753895 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -22.237 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: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -386.893556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.893556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.893556 (E_RNA) where: Base-Base interactions energy: -263.507 where: short stacking energy: -117.655 Base-Backbone interact. energy: -0.000 local terms energy: -123.386495 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -364.911515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.911515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.911515 (E_RNA) where: Base-Base interactions energy: -239.907 where: short stacking energy: -103.224 Base-Backbone interact. energy: -0.007 local terms energy: -124.997186 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -32.384 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: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -330.259658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.259658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.259658 (E_RNA) where: Base-Base interactions energy: -220.166 where: short stacking energy: -90.024 Base-Backbone interact. energy: -0.396 local terms energy: -109.697210 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -315.117333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.117333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.117333 (E_RNA) where: Base-Base interactions energy: -211.456 where: short stacking energy: -85.821 Base-Backbone interact. energy: -0.002 local terms energy: -103.659076 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -12.114 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: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -245.293776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.293776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.293776 (E_RNA) where: Base-Base interactions energy: -151.789 where: short stacking energy: -73.286 Base-Backbone interact. energy: -0.399 local terms energy: -93.105698 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -15.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -114.090865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.090865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.090865 (E_RNA) where: Base-Base interactions energy: -48.016 where: short stacking energy: -42.140 Base-Backbone interact. energy: -0.363 local terms energy: -65.711541 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -4.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -108.414614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.414614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.414614 (E_RNA) where: Base-Base interactions energy: -41.411 where: short stacking energy: -32.975 Base-Backbone interact. energy: -0.342 local terms energy: -66.660965 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -111.818074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.818074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.818074 (E_RNA) where: Base-Base interactions energy: -26.611 where: short stacking energy: -22.017 Base-Backbone interact. energy: -0.316 local terms energy: -84.891065 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -4.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -392.184958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.184958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.184958 (E_RNA) where: Base-Base interactions energy: -257.762 where: short stacking energy: -116.906 Base-Backbone interact. energy: -0.044 local terms energy: -134.378911 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -382.209846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.209846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.209846 (E_RNA) where: Base-Base interactions energy: -263.158 where: short stacking energy: -111.699 Base-Backbone interact. energy: -0.263 local terms energy: -118.788716 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -377.488943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.488943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.488943 (E_RNA) where: Base-Base interactions energy: -247.597 where: short stacking energy: -113.964 Base-Backbone interact. energy: -0.002 local terms energy: -129.890189 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -18.089 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: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -380.295896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.295896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.295896 (E_RNA) where: Base-Base interactions energy: -254.421 where: short stacking energy: -109.765 Base-Backbone interact. energy: -0.305 local terms energy: -125.570559 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -34.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -322.766615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.766615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.766615 (E_RNA) where: Base-Base interactions energy: -221.466 where: short stacking energy: -96.752 Base-Backbone interact. energy: 0.025 local terms energy: -101.325783 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -25.631 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: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -311.405918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.405918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.405918 (E_RNA) where: Base-Base interactions energy: -209.108 where: short stacking energy: -83.934 Base-Backbone interact. energy: -0.242 local terms energy: -102.055494 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -26.569 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: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -278.912577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.912577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.912577 (E_RNA) where: Base-Base interactions energy: -183.888 where: short stacking energy: -77.621 Base-Backbone interact. energy: -0.136 local terms energy: -94.888819 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -18.099 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: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -126.617287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.617287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.617287 (E_RNA) where: Base-Base interactions energy: -58.976 where: short stacking energy: -33.602 Base-Backbone interact. energy: -0.319 local terms energy: -67.322580 where: bonds (distance) C4'-P energy: -10.361 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -0.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -107.864103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.864103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.864103 (E_RNA) where: Base-Base interactions energy: -41.906 where: short stacking energy: -22.553 Base-Backbone interact. energy: -0.700 local terms energy: -65.257489 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: 1.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -105.844492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.844492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.844492 (E_RNA) where: Base-Base interactions energy: -32.338 where: short stacking energy: -29.988 Base-Backbone interact. energy: -0.475 local terms energy: -73.031320 where: bonds (distance) C4'-P energy: -11.097 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -6.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -385.568777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.568777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.568777 (E_RNA) where: Base-Base interactions energy: -266.552 where: short stacking energy: -118.453 Base-Backbone interact. energy: -0.003 local terms energy: -119.012989 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -382.334371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.334371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.334371 (E_RNA) where: Base-Base interactions energy: -259.973 where: short stacking energy: -122.496 Base-Backbone interact. energy: 0.158 local terms energy: -122.519308 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -369.380735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.380735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.380735 (E_RNA) where: Base-Base interactions energy: -244.359 where: short stacking energy: -101.656 Base-Backbone interact. energy: -0.004 local terms energy: -125.018526 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -36.394 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: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -376.560520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.560520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.560520 (E_RNA) where: Base-Base interactions energy: -250.363 where: short stacking energy: -105.131 Base-Backbone interact. energy: -0.003 local terms energy: -126.193971 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -17.697 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: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -328.036547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.036547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.036547 (E_RNA) where: Base-Base interactions energy: -220.911 where: short stacking energy: -94.963 Base-Backbone interact. energy: -0.732 local terms energy: -106.393307 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -320.666447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.666447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.666447 (E_RNA) where: Base-Base interactions energy: -220.200 where: short stacking energy: -91.864 Base-Backbone interact. energy: -0.268 local terms energy: -100.198816 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -233.355078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.355078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.355078 (E_RNA) where: Base-Base interactions energy: -147.055 where: short stacking energy: -70.729 Base-Backbone interact. energy: 0.101 local terms energy: -86.400923 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -16.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -115.540910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.540910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.540910 (E_RNA) where: Base-Base interactions energy: -38.248 where: short stacking energy: -35.127 Base-Backbone interact. energy: -0.298 local terms energy: -76.994932 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -9.867 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -4.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -133.092478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.092478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.092478 (E_RNA) where: Base-Base interactions energy: -55.994 where: short stacking energy: -47.630 Base-Backbone interact. energy: -0.077 local terms energy: -77.021526 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -10.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -116.312304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.312304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.312304 (E_RNA) where: Base-Base interactions energy: -38.641 where: short stacking energy: -38.073 Base-Backbone interact. energy: -0.234 local terms energy: -77.437602 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -11.725 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: 402 Temperature: 0.900000 Total energy: -390.718281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.718281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.718281 (E_RNA) where: Base-Base interactions energy: -260.929 where: short stacking energy: -118.279 Base-Backbone interact. energy: -0.280 local terms energy: -129.509166 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -382.954301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.954301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.954301 (E_RNA) where: Base-Base interactions energy: -263.351 where: short stacking energy: -118.648 Base-Backbone interact. energy: -0.576 local terms energy: -119.026941 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -369.753483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.753483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.753483 (E_RNA) where: Base-Base interactions energy: -260.315 where: short stacking energy: -118.099 Base-Backbone interact. energy: -0.147 local terms energy: -109.290564 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -385.675964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.675964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.675964 (E_RNA) where: Base-Base interactions energy: -260.029 where: short stacking energy: -118.412 Base-Backbone interact. energy: -0.018 local terms energy: -125.628792 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -308.813437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.813437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.813437 (E_RNA) where: Base-Base interactions energy: -218.726 where: short stacking energy: -89.035 Base-Backbone interact. energy: 0.257 local terms energy: -90.344828 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -21.628 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: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -306.411051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.411051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.411051 (E_RNA) where: Base-Base interactions energy: -213.559 where: short stacking energy: -83.758 Base-Backbone interact. energy: 0.127 local terms energy: -92.978956 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -22.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -243.694618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.694618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.694618 (E_RNA) where: Base-Base interactions energy: -139.086 where: short stacking energy: -66.638 Base-Backbone interact. energy: -0.617 local terms energy: -103.991654 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -22.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -118.588577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.588577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.588577 (E_RNA) where: Base-Base interactions energy: -39.963 where: short stacking energy: -36.961 Base-Backbone interact. energy: -0.112 local terms energy: -78.513916 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -8.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -116.684486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.684486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.684486 (E_RNA) where: Base-Base interactions energy: -44.224 where: short stacking energy: -41.139 Base-Backbone interact. energy: -0.257 local terms energy: -72.203243 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -12.283 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: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -100.557719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.557719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.557719 (E_RNA) where: Base-Base interactions energy: -32.492 where: short stacking energy: -32.492 Base-Backbone interact. energy: -0.539 local terms energy: -67.526814 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: 1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -396.279539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.279539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.279539 (E_RNA) where: Base-Base interactions energy: -267.969 where: short stacking energy: -122.437 Base-Backbone interact. energy: -1.235 local terms energy: -127.074996 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -386.131131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.131131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.131131 (E_RNA) where: Base-Base interactions energy: -264.048 where: short stacking energy: -121.152 Base-Backbone interact. energy: -0.010 local terms energy: -122.073647 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -382.113736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.113736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.113736 (E_RNA) where: Base-Base interactions energy: -256.947 where: short stacking energy: -116.365 Base-Backbone interact. energy: -0.585 local terms energy: -124.581114 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -387.273934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.273934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.273934 (E_RNA) where: Base-Base interactions energy: -255.316 where: short stacking energy: -117.969 Base-Backbone interact. energy: -0.513 local terms energy: -131.444748 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -19.116 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: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -304.326099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.326099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.326099 (E_RNA) where: Base-Base interactions energy: -211.278 where: short stacking energy: -86.293 Base-Backbone interact. energy: -0.266 local terms energy: -92.781595 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -6.807 tors. eta vs tors. theta energy: -24.543 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: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -315.663843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.663843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.663843 (E_RNA) where: Base-Base interactions energy: -220.088 where: short stacking energy: -86.726 Base-Backbone interact. energy: -0.158 local terms energy: -95.418370 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -24.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -238.728488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.728488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.728488 (E_RNA) where: Base-Base interactions energy: -139.587 where: short stacking energy: -64.640 Base-Backbone interact. energy: -0.452 local terms energy: -98.689017 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -19.938 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: 403 Temperature: 1.250000 Total energy: -126.645302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.645302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.645302 (E_RNA) where: Base-Base interactions energy: -43.828 where: short stacking energy: -36.657 Base-Backbone interact. energy: -2.171 local terms energy: -80.645909 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -3.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -126.179024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.179024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.179024 (E_RNA) where: Base-Base interactions energy: -51.948 where: short stacking energy: -39.588 Base-Backbone interact. energy: -0.319 local terms energy: -73.911832 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -8.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -105.172501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.172501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.172501 (E_RNA) where: Base-Base interactions energy: -32.184 where: short stacking energy: -21.315 Base-Backbone interact. energy: -0.487 local terms energy: -72.502029 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -13.571 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: 404 Temperature: 0.900000 Total energy: -388.058211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.058211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.058211 (E_RNA) where: Base-Base interactions energy: -262.085 where: short stacking energy: -118.089 Base-Backbone interact. energy: 0.032 local terms energy: -126.004811 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -32.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -384.029734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.029734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.029734 (E_RNA) where: Base-Base interactions energy: -260.746 where: short stacking energy: -114.271 Base-Backbone interact. energy: -0.096 local terms energy: -123.187785 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -379.938900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.938900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.938900 (E_RNA) where: Base-Base interactions energy: -256.654 where: short stacking energy: -123.011 Base-Backbone interact. energy: -0.036 local terms energy: -123.249457 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -352.955470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.955470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.955470 (E_RNA) where: Base-Base interactions energy: -252.561 where: short stacking energy: -118.282 Base-Backbone interact. energy: -0.008 local terms energy: -100.386158 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -327.319524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.319524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.319524 (E_RNA) where: Base-Base interactions energy: -218.936 where: short stacking energy: -84.159 Base-Backbone interact. energy: -0.246 local terms energy: -108.137500 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -23.090 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: 404 Temperature: 1.150000 Total energy: -314.160026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.160026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.160026 (E_RNA) where: Base-Base interactions energy: -213.762 where: short stacking energy: -81.045 Base-Backbone interact. energy: 0.700 local terms energy: -101.097789 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -239.322609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.322609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.322609 (E_RNA) where: Base-Base interactions energy: -153.175 where: short stacking energy: -69.570 Base-Backbone interact. energy: -0.635 local terms energy: -85.512425 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -18.685 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: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -121.319566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.319566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.319566 (E_RNA) where: Base-Base interactions energy: -57.467 where: short stacking energy: -35.444 Base-Backbone interact. energy: 0.325 local terms energy: -64.177196 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -5.469 tors. eta vs tors. theta energy: 4.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -103.845998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.845998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.845998 (E_RNA) where: Base-Base interactions energy: -46.508 where: short stacking energy: -26.806 Base-Backbone interact. energy: 0.917 local terms energy: -58.254778 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -11.761 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: -1.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -102.333645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.333645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.333645 (E_RNA) where: Base-Base interactions energy: -29.343 where: short stacking energy: -29.343 Base-Backbone interact. energy: -0.280 local terms energy: -72.711112 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -11.527 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -2.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -396.156776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.156776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.156776 (E_RNA) where: Base-Base interactions energy: -262.089 where: short stacking energy: -122.624 Base-Backbone interact. energy: -0.027 local terms energy: -134.040977 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -388.968556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.968556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.968556 (E_RNA) where: Base-Base interactions energy: -264.100 where: short stacking energy: -121.976 Base-Backbone interact. energy: -0.372 local terms energy: -124.496003 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -369.934615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.934615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.934615 (E_RNA) where: Base-Base interactions energy: -254.524 where: short stacking energy: -103.749 Base-Backbone interact. energy: -0.019 local terms energy: -115.391566 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -18.423 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: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -344.805436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.805436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.805436 (E_RNA) where: Base-Base interactions energy: -234.729 where: short stacking energy: -96.108 Base-Backbone interact. energy: -0.340 local terms energy: -109.736642 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -27.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -323.609206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.609206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.609206 (E_RNA) where: Base-Base interactions energy: -212.259 where: short stacking energy: -98.691 Base-Backbone interact. energy: -0.322 local terms energy: -111.027486 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -332.943162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.943162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.943162 (E_RNA) where: Base-Base interactions energy: -228.048 where: short stacking energy: -95.175 Base-Backbone interact. energy: -0.042 local terms energy: -104.853536 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -27.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -244.699624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.699624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.699624 (E_RNA) where: Base-Base interactions energy: -149.656 where: short stacking energy: -69.747 Base-Backbone interact. energy: -0.492 local terms energy: -94.552217 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -16.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -124.888516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.888516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.888516 (E_RNA) where: Base-Base interactions energy: -34.784 where: short stacking energy: -33.871 Base-Backbone interact. energy: -0.766 local terms energy: -89.339184 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -13.162 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: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -118.050714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.050714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.050714 (E_RNA) where: Base-Base interactions energy: -42.803 where: short stacking energy: -37.496 Base-Backbone interact. energy: -0.024 local terms energy: -75.223096 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -7.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -109.373141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.373141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.373141 (E_RNA) where: Base-Base interactions energy: -42.224 where: short stacking energy: -36.787 Base-Backbone interact. energy: -0.313 local terms energy: -66.836510 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -0.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -388.395831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.395831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.395831 (E_RNA) where: Base-Base interactions energy: -266.098 where: short stacking energy: -119.913 Base-Backbone interact. energy: -0.868 local terms energy: -121.430112 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -377.254840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.254840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.254840 (E_RNA) where: Base-Base interactions energy: -263.432 where: short stacking energy: -112.071 Base-Backbone interact. energy: -0.008 local terms energy: -113.814172 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -371.114797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.114797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.114797 (E_RNA) where: Base-Base interactions energy: -256.668 where: short stacking energy: -116.568 Base-Backbone interact. energy: -0.038 local terms energy: -114.408552 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -16.769 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: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -338.207686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.207686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.207686 (E_RNA) where: Base-Base interactions energy: -228.942 where: short stacking energy: -92.591 Base-Backbone interact. energy: -0.218 local terms energy: -109.047527 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -29.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -336.829534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.829534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.829534 (E_RNA) where: Base-Base interactions energy: -229.949 where: short stacking energy: -95.062 Base-Backbone interact. energy: -1.400 local terms energy: -105.480636 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -310.146945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.146945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.146945 (E_RNA) where: Base-Base interactions energy: -209.479 where: short stacking energy: -87.183 Base-Backbone interact. energy: -0.212 local terms energy: -100.456282 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -23.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -242.432059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.432059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.432059 (E_RNA) where: Base-Base interactions energy: -146.507 where: short stacking energy: -58.415 Base-Backbone interact. energy: -0.117 local terms energy: -95.807088 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -7.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -138.046079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.046079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.046079 (E_RNA) where: Base-Base interactions energy: -59.201 where: short stacking energy: -47.767 Base-Backbone interact. energy: -0.654 local terms energy: -78.191870 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -13.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -129.888231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.888231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.888231 (E_RNA) where: Base-Base interactions energy: -48.489 where: short stacking energy: -46.633 Base-Backbone interact. energy: -0.312 local terms energy: -81.087055 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -6.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -104.910217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.910217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.910217 (E_RNA) where: Base-Base interactions energy: -39.265 where: short stacking energy: -37.908 Base-Backbone interact. energy: -0.091 local terms energy: -65.553842 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -10.222 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: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -389.067839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.067839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.067839 (E_RNA) where: Base-Base interactions energy: -266.656 where: short stacking energy: -118.850 Base-Backbone interact. energy: -0.578 local terms energy: -121.834708 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -384.910025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.910025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.910025 (E_RNA) where: Base-Base interactions energy: -266.280 where: short stacking energy: -115.668 Base-Backbone interact. energy: -0.627 local terms energy: -118.003438 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -31.581 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: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -362.813313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.813313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.813313 (E_RNA) where: Base-Base interactions energy: -246.397 where: short stacking energy: -111.423 Base-Backbone interact. energy: -0.033 local terms energy: -116.382891 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -330.634136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.634136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.634136 (E_RNA) where: Base-Base interactions energy: -225.838 where: short stacking energy: -95.730 Base-Backbone interact. energy: 0.315 local terms energy: -105.111129 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -26.207 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: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -336.051287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.051287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.051287 (E_RNA) where: Base-Base interactions energy: -221.352 where: short stacking energy: -95.757 Base-Backbone interact. energy: -0.240 local terms energy: -114.458679 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -28.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -316.055681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.055681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.055681 (E_RNA) where: Base-Base interactions energy: -214.793 where: short stacking energy: -93.808 Base-Backbone interact. energy: -0.368 local terms energy: -100.894769 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -27.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -242.666425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.666425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.666425 (E_RNA) where: Base-Base interactions energy: -152.210 where: short stacking energy: -58.312 Base-Backbone interact. energy: -0.134 local terms energy: -90.322889 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -11.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -127.255893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.255893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.255893 (E_RNA) where: Base-Base interactions energy: -42.202 where: short stacking energy: -38.966 Base-Backbone interact. energy: 0.020 local terms energy: -85.073713 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -5.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -124.007697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.007697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.007697 (E_RNA) where: Base-Base interactions energy: -47.002 where: short stacking energy: -33.867 Base-Backbone interact. energy: -0.225 local terms energy: -76.780624 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -2.271 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: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -107.446282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.446282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.446282 (E_RNA) where: Base-Base interactions energy: -41.098 where: short stacking energy: -25.473 Base-Backbone interact. energy: -0.542 local terms energy: -65.805934 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: 0.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -383.492679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.492679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.492679 (E_RNA) where: Base-Base interactions energy: -259.090 where: short stacking energy: -118.366 Base-Backbone interact. energy: -0.021 local terms energy: -124.382017 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -382.693381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.693381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.693381 (E_RNA) where: Base-Base interactions energy: -265.328 where: short stacking energy: -118.115 Base-Backbone interact. energy: -0.126 local terms energy: -117.239145 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -353.919422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.919422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.919422 (E_RNA) where: Base-Base interactions energy: -242.888 where: short stacking energy: -102.250 Base-Backbone interact. energy: -0.128 local terms energy: -110.904195 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -12.768 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: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -360.856992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.856992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.856992 (E_RNA) where: Base-Base interactions energy: -246.291 where: short stacking energy: -106.121 Base-Backbone interact. energy: 0.217 local terms energy: -114.782210 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -31.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -339.543201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.543201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.543201 (E_RNA) where: Base-Base interactions energy: -235.616 where: short stacking energy: -105.350 Base-Backbone interact. energy: -0.165 local terms energy: -103.761646 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -29.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -323.712763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.712763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.712763 (E_RNA) where: Base-Base interactions energy: -218.607 where: short stacking energy: -85.315 Base-Backbone interact. energy: -0.054 local terms energy: -105.052092 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -20.261 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: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -266.971789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.971789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.971789 (E_RNA) where: Base-Base interactions energy: -175.614 where: short stacking energy: -72.799 Base-Backbone interact. energy: -0.203 local terms energy: -91.154853 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -16.030 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: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -140.062195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.062195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.062195 (E_RNA) where: Base-Base interactions energy: -66.233 where: short stacking energy: -38.016 Base-Backbone interact. energy: 0.818 local terms energy: -74.646874 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -4.137 tors. eta vs tors. theta energy: -3.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -108.949443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.949443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.949443 (E_RNA) where: Base-Base interactions energy: -36.104 where: short stacking energy: -33.045 Base-Backbone interact. energy: -0.498 local terms energy: -72.347489 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -10.225 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: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -104.615414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.615414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.615414 (E_RNA) where: Base-Base interactions energy: -38.700 where: short stacking energy: -32.402 Base-Backbone interact. energy: -0.543 local terms energy: -65.371982 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -10.729 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: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -396.581898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.581898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.581898 (E_RNA) where: Base-Base interactions energy: -267.568 where: short stacking energy: -115.542 Base-Backbone interact. energy: -0.005 local terms energy: -129.008274 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -355.594233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.594233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.594233 (E_RNA) where: Base-Base interactions energy: -244.304 where: short stacking energy: -99.103 Base-Backbone interact. energy: -0.111 local terms energy: -111.179381 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -30.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -382.316364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.316364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.316364 (E_RNA) where: Base-Base interactions energy: -265.409 where: short stacking energy: -119.140 Base-Backbone interact. energy: -0.483 local terms energy: -116.423783 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -371.677358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.677358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.677358 (E_RNA) where: Base-Base interactions energy: -251.673 where: short stacking energy: -108.941 Base-Backbone interact. energy: -0.208 local terms energy: -119.796759 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -17.332 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: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -357.812237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.812237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.812237 (E_RNA) where: Base-Base interactions energy: -242.155 where: short stacking energy: -108.561 Base-Backbone interact. energy: 1.029 local terms energy: -116.686176 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -26.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -330.921583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.921583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.921583 (E_RNA) where: Base-Base interactions energy: -218.786 where: short stacking energy: -96.296 Base-Backbone interact. energy: -0.621 local terms energy: -111.514105 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -252.416296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.416296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.416296 (E_RNA) where: Base-Base interactions energy: -154.362 where: short stacking energy: -71.192 Base-Backbone interact. energy: -0.807 local terms energy: -97.248011 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -18.033 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: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -127.919882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.919882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.919882 (E_RNA) where: Base-Base interactions energy: -44.205 where: short stacking energy: -35.011 Base-Backbone interact. energy: -1.782 local terms energy: -81.933265 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -10.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -104.954335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.954335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.954335 (E_RNA) where: Base-Base interactions energy: -32.197 where: short stacking energy: -31.513 Base-Backbone interact. energy: -0.201 local terms energy: -72.556174 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -9.142 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: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -105.619793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.619793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.619793 (E_RNA) where: Base-Base interactions energy: -39.382 where: short stacking energy: -36.901 Base-Backbone interact. energy: -0.241 local terms energy: -65.997544 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -3.946 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: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -391.541274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.541274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.541274 (E_RNA) where: Base-Base interactions energy: -266.265 where: short stacking energy: -120.186 Base-Backbone interact. energy: -0.313 local terms energy: -124.962638 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -350.087775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.087775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.087775 (E_RNA) where: Base-Base interactions energy: -244.123 where: short stacking energy: -109.759 Base-Backbone interact. energy: -1.674 local terms energy: -104.291076 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -30.449 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: 410 Temperature: 1.000000 Total energy: -387.245735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.245735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.245735 (E_RNA) where: Base-Base interactions energy: -272.315 where: short stacking energy: -124.060 Base-Backbone interact. energy: -0.000 local terms energy: -114.930677 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -360.104977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.104977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.104977 (E_RNA) where: Base-Base interactions energy: -249.448 where: short stacking energy: -111.599 Base-Backbone interact. energy: -0.752 local terms energy: -109.905019 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -364.464955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.464955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.464955 (E_RNA) where: Base-Base interactions energy: -252.157 where: short stacking energy: -114.860 Base-Backbone interact. energy: -0.287 local terms energy: -112.020050 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -332.089853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.089853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.089853 (E_RNA) where: Base-Base interactions energy: -229.034 where: short stacking energy: -97.826 Base-Backbone interact. energy: -0.237 local terms energy: -102.819210 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -235.652584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.652584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.652584 (E_RNA) where: Base-Base interactions energy: -136.249 where: short stacking energy: -64.396 Base-Backbone interact. energy: -0.726 local terms energy: -98.677433 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -21.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -119.727913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.727913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.727913 (E_RNA) where: Base-Base interactions energy: -38.032 where: short stacking energy: -37.772 Base-Backbone interact. energy: -0.328 local terms energy: -81.367584 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -5.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -114.448323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.448323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.448323 (E_RNA) where: Base-Base interactions energy: -54.021 where: short stacking energy: -33.330 Base-Backbone interact. energy: -0.350 local terms energy: -60.077443 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: 4.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -102.248915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.248915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.248915 (E_RNA) where: Base-Base interactions energy: -33.795 where: short stacking energy: -28.837 Base-Backbone interact. energy: -0.624 local terms energy: -67.830197 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -3.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -396.939219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.939219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.939219 (E_RNA) where: Base-Base interactions energy: -265.663 where: short stacking energy: -121.352 Base-Backbone interact. energy: -0.244 local terms energy: -131.031599 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -356.318121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.318121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.318121 (E_RNA) where: Base-Base interactions energy: -236.636 where: short stacking energy: -95.120 Base-Backbone interact. energy: -0.603 local terms energy: -119.078948 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -384.339226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.339226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.339226 (E_RNA) where: Base-Base interactions energy: -263.200 where: short stacking energy: -110.892 Base-Backbone interact. energy: -0.100 local terms energy: -121.039256 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -385.919764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.919764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.919764 (E_RNA) where: Base-Base interactions energy: -267.567 where: short stacking energy: -118.387 Base-Backbone interact. energy: -0.123 local terms energy: -118.230423 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -366.033518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.033518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.033518 (E_RNA) where: Base-Base interactions energy: -258.855 where: short stacking energy: -113.053 Base-Backbone interact. energy: -0.003 local terms energy: -107.176272 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -18.451 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: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -324.445350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.445350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.445350 (E_RNA) where: Base-Base interactions energy: -217.204 where: short stacking energy: -93.925 Base-Backbone interact. energy: -0.442 local terms energy: -106.799245 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -28.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -237.351624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.351624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.351624 (E_RNA) where: Base-Base interactions energy: -152.333 where: short stacking energy: -69.928 Base-Backbone interact. energy: -0.236 local terms energy: -84.782457 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -15.361 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: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -127.000661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.000661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.000661 (E_RNA) where: Base-Base interactions energy: -51.527 where: short stacking energy: -31.919 Base-Backbone interact. energy: -0.449 local terms energy: -75.024993 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -0.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -113.339524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.339524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.339524 (E_RNA) where: Base-Base interactions energy: -51.257 where: short stacking energy: -35.814 Base-Backbone interact. energy: -0.409 local terms energy: -61.673439 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: 0.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -102.776665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.776665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.776665 (E_RNA) where: Base-Base interactions energy: -39.403 where: short stacking energy: -39.236 Base-Backbone interact. energy: -0.287 local terms energy: -63.086942 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -396.026644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.026644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.026644 (E_RNA) where: Base-Base interactions energy: -272.167 where: short stacking energy: -116.079 Base-Backbone interact. energy: -0.003 local terms energy: -123.856834 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -38.378 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: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -353.140094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.140094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.140094 (E_RNA) where: Base-Base interactions energy: -230.004 where: short stacking energy: -100.025 Base-Backbone interact. energy: -0.002 local terms energy: -123.134324 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -31.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -380.257947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.257947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.257947 (E_RNA) where: Base-Base interactions energy: -259.819 where: short stacking energy: -119.952 Base-Backbone interact. energy: -0.813 local terms energy: -119.626159 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -371.565924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.565924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.565924 (E_RNA) where: Base-Base interactions energy: -251.409 where: short stacking energy: -108.143 Base-Backbone interact. energy: -0.573 local terms energy: -119.584682 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -312.326385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.326385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.326385 (E_RNA) where: Base-Base interactions energy: -217.527 where: short stacking energy: -94.638 Base-Backbone interact. energy: -0.343 local terms energy: -94.456347 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -26.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -366.669706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.669706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.669706 (E_RNA) where: Base-Base interactions energy: -254.832 where: short stacking energy: -111.208 Base-Backbone interact. energy: -0.078 local terms energy: -111.760298 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -28.379 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: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -227.671188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.671188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.671188 (E_RNA) where: Base-Base interactions energy: -135.587 where: short stacking energy: -54.232 Base-Backbone interact. energy: -0.824 local terms energy: -91.259651 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -9.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -110.998174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.998174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.998174 (E_RNA) where: Base-Base interactions energy: -42.589 where: short stacking energy: -35.683 Base-Backbone interact. energy: -1.463 local terms energy: -66.946813 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: 3.930 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: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -106.487804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.487804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.487804 (E_RNA) where: Base-Base interactions energy: -37.283 where: short stacking energy: -32.542 Base-Backbone interact. energy: -0.161 local terms energy: -69.043557 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: 1.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -110.676813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.676813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.676813 (E_RNA) where: Base-Base interactions energy: -41.331 where: short stacking energy: -36.981 Base-Backbone interact. energy: -0.156 local terms energy: -69.189907 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -15.515 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: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -392.411615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.411615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.411615 (E_RNA) where: Base-Base interactions energy: -267.973 where: short stacking energy: -123.332 Base-Backbone interact. energy: -0.183 local terms energy: -124.255404 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -382.172201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.172201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.172201 (E_RNA) where: Base-Base interactions energy: -260.763 where: short stacking energy: -114.312 Base-Backbone interact. energy: -0.020 local terms energy: -121.389018 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -351.163667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.163667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.163667 (E_RNA) where: Base-Base interactions energy: -233.020 where: short stacking energy: -98.232 Base-Backbone interact. energy: -0.612 local terms energy: -117.531985 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -357.785794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.785794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.785794 (E_RNA) where: Base-Base interactions energy: -245.364 where: short stacking energy: -108.305 Base-Backbone interact. energy: -0.043 local terms energy: -112.378103 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -29.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -325.927487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.927487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.927487 (E_RNA) where: Base-Base interactions energy: -211.521 where: short stacking energy: -87.087 Base-Backbone interact. energy: -0.937 local terms energy: -113.469414 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -26.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -357.377196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.377196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.377196 (E_RNA) where: Base-Base interactions energy: -252.662 where: short stacking energy: -112.202 Base-Backbone interact. energy: 0.041 local terms energy: -104.756323 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -33.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -215.317522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.317522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.317522 (E_RNA) where: Base-Base interactions energy: -137.684 where: short stacking energy: -63.821 Base-Backbone interact. energy: 0.153 local terms energy: -77.786899 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -10.074 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: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -147.936994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.936994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.936994 (E_RNA) where: Base-Base interactions energy: -73.880 where: short stacking energy: -52.717 Base-Backbone interact. energy: -0.063 local terms energy: -73.994344 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -7.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -132.677033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.677033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.677033 (E_RNA) where: Base-Base interactions energy: -46.308 where: short stacking energy: -43.328 Base-Backbone interact. energy: -0.311 local terms energy: -86.058741 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -7.475 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: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -114.332678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.332678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.332678 (E_RNA) where: Base-Base interactions energy: -41.491 where: short stacking energy: -40.247 Base-Backbone interact. energy: 0.680 local terms energy: -73.521805 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: 2.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -398.092697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.092697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.092697 (E_RNA) where: Base-Base interactions energy: -268.733 where: short stacking energy: -118.262 Base-Backbone interact. energy: -0.044 local terms energy: -129.315494 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -391.863389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.863389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.863389 (E_RNA) where: Base-Base interactions energy: -264.036 where: short stacking energy: -121.163 Base-Backbone interact. energy: -0.566 local terms energy: -127.260918 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -375.712313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.712313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.712313 (E_RNA) where: Base-Base interactions energy: -255.852 where: short stacking energy: -109.280 Base-Backbone interact. energy: -0.006 local terms energy: -119.853657 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -36.508 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: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -346.875780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.875780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.875780 (E_RNA) where: Base-Base interactions energy: -238.775 where: short stacking energy: -103.545 Base-Backbone interact. energy: -0.106 local terms energy: -107.995100 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -338.248927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.248927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.248927 (E_RNA) where: Base-Base interactions energy: -233.992 where: short stacking energy: -94.193 Base-Backbone interact. energy: -0.210 local terms energy: -104.046951 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -26.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -313.483179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.483179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.483179 (E_RNA) where: Base-Base interactions energy: -213.729 where: short stacking energy: -94.152 Base-Backbone interact. energy: -0.222 local terms energy: -99.531763 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -25.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -210.856715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.856715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.856715 (E_RNA) where: Base-Base interactions energy: -118.007 where: short stacking energy: -55.838 Base-Backbone interact. energy: -0.249 local terms energy: -92.601296 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -11.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -113.789549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.789549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.789549 (E_RNA) where: Base-Base interactions energy: -36.539 where: short stacking energy: -34.208 Base-Backbone interact. energy: -0.399 local terms energy: -76.851485 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -3.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -121.183398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.183398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.183398 (E_RNA) where: Base-Base interactions energy: -45.271 where: short stacking energy: -42.326 Base-Backbone interact. energy: -0.223 local terms energy: -75.688534 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -12.853 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: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -111.096436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.096436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.096436 (E_RNA) where: Base-Base interactions energy: -42.354 where: short stacking energy: -40.663 Base-Backbone interact. energy: -0.305 local terms energy: -68.437226 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -6.992 tors. eta vs tors. theta energy: -0.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -393.449095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.449095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.449095 (E_RNA) where: Base-Base interactions energy: -258.733 where: short stacking energy: -115.980 Base-Backbone interact. energy: -0.010 local terms energy: -134.705358 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -382.921902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.921902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.921902 (E_RNA) where: Base-Base interactions energy: -264.311 where: short stacking energy: -123.934 Base-Backbone interact. energy: -0.347 local terms energy: -118.263424 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -369.368076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.368076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.368076 (E_RNA) where: Base-Base interactions energy: -248.839 where: short stacking energy: -114.037 Base-Backbone interact. energy: -0.130 local terms energy: -120.399898 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -340.392419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.392419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.392419 (E_RNA) where: Base-Base interactions energy: -226.427 where: short stacking energy: -102.254 Base-Backbone interact. energy: -0.070 local terms energy: -113.895810 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -30.943 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: 415 Temperature: 1.100000 Total energy: -323.733471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.733471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.733471 (E_RNA) where: Base-Base interactions energy: -216.200 where: short stacking energy: -82.156 Base-Backbone interact. energy: -0.010 local terms energy: -107.524063 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -27.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -321.549796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.549796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.549796 (E_RNA) where: Base-Base interactions energy: -210.243 where: short stacking energy: -82.595 Base-Backbone interact. energy: -0.115 local terms energy: -111.191923 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -229.977040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.977040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.977040 (E_RNA) where: Base-Base interactions energy: -139.080 where: short stacking energy: -67.114 Base-Backbone interact. energy: -0.784 local terms energy: -90.112413 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -16.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -124.627262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.627262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.627262 (E_RNA) where: Base-Base interactions energy: -45.447 where: short stacking energy: -43.677 Base-Backbone interact. energy: -0.102 local terms energy: -79.078218 where: bonds (distance) C4'-P energy: -9.265 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -7.154 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: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -104.419577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.419577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.419577 (E_RNA) where: Base-Base interactions energy: -24.303 where: short stacking energy: -24.303 Base-Backbone interact. energy: -0.335 local terms energy: -79.781653 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -3.246 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: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -114.380597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.380597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.380597 (E_RNA) where: Base-Base interactions energy: -53.480 where: short stacking energy: -41.452 Base-Backbone interact. energy: -0.144 local terms energy: -60.756849 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -4.799 tors. eta vs tors. theta energy: 3.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -401.491945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.491945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.491945 (E_RNA) where: Base-Base interactions energy: -263.138 where: short stacking energy: -114.733 Base-Backbone interact. energy: -0.922 local terms energy: -137.432010 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -380.215005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.215005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.215005 (E_RNA) where: Base-Base interactions energy: -254.970 where: short stacking energy: -111.286 Base-Backbone interact. energy: -1.932 local terms energy: -123.312449 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -32.278 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: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -367.621038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.621038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.621038 (E_RNA) where: Base-Base interactions energy: -255.895 where: short stacking energy: -110.975 Base-Backbone interact. energy: -0.104 local terms energy: -111.621666 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -30.680 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: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -365.373643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.373643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.373643 (E_RNA) where: Base-Base interactions energy: -235.028 where: short stacking energy: -105.699 Base-Backbone interact. energy: -0.002 local terms energy: -130.343582 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -332.204977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.204977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.204977 (E_RNA) where: Base-Base interactions energy: -226.491 where: short stacking energy: -88.736 Base-Backbone interact. energy: -0.245 local terms energy: -105.468857 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -30.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -301.602309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.602309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.602309 (E_RNA) where: Base-Base interactions energy: -208.062 where: short stacking energy: -84.472 Base-Backbone interact. energy: -0.308 local terms energy: -93.232918 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -21.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -211.255379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.255379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.255379 (E_RNA) where: Base-Base interactions energy: -118.684 where: short stacking energy: -61.889 Base-Backbone interact. energy: 0.922 local terms energy: -93.493043 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -14.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -121.206310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.206310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.206310 (E_RNA) where: Base-Base interactions energy: -42.912 where: short stacking energy: -42.660 Base-Backbone interact. energy: -0.218 local terms energy: -78.076667 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -118.714748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.714748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.714748 (E_RNA) where: Base-Base interactions energy: -47.443 where: short stacking energy: -46.081 Base-Backbone interact. energy: -0.459 local terms energy: -70.812639 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -7.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -110.913374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.913374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.913374 (E_RNA) where: Base-Base interactions energy: -44.532 where: short stacking energy: -35.113 Base-Backbone interact. energy: 0.064 local terms energy: -66.444532 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -4.619 tors. eta vs tors. theta energy: 5.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -392.490058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.490058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.490058 (E_RNA) where: Base-Base interactions energy: -263.689 where: short stacking energy: -123.043 Base-Backbone interact. energy: -0.005 local terms energy: -128.795900 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -390.401825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.401825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.401825 (E_RNA) where: Base-Base interactions energy: -264.254 where: short stacking energy: -125.704 Base-Backbone interact. energy: -0.000 local terms energy: -126.146983 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -38.142 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: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -390.336549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.336549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.336549 (E_RNA) where: Base-Base interactions energy: -261.812 where: short stacking energy: -118.381 Base-Backbone interact. energy: -0.015 local terms energy: -128.509018 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -370.323765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.323765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.323765 (E_RNA) where: Base-Base interactions energy: -251.949 where: short stacking energy: -112.452 Base-Backbone interact. energy: -0.020 local terms energy: -118.354499 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -31.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -315.741149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.741149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.741149 (E_RNA) where: Base-Base interactions energy: -217.784 where: short stacking energy: -100.954 Base-Backbone interact. energy: 0.823 local terms energy: -98.779889 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -27.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -315.673981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.673981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.673981 (E_RNA) where: Base-Base interactions energy: -218.077 where: short stacking energy: -83.290 Base-Backbone interact. energy: -0.218 local terms energy: -97.379058 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -20.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -260.207818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.207818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.207818 (E_RNA) where: Base-Base interactions energy: -173.167 where: short stacking energy: -70.398 Base-Backbone interact. energy: 0.327 local terms energy: -87.368146 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -18.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -123.421406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.421406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.421406 (E_RNA) where: Base-Base interactions energy: -44.515 where: short stacking energy: -41.629 Base-Backbone interact. energy: -1.935 local terms energy: -76.971411 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -8.357 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: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -112.460653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.460653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.460653 (E_RNA) where: Base-Base interactions energy: -36.557 where: short stacking energy: -31.775 Base-Backbone interact. energy: -0.242 local terms energy: -75.661208 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -0.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -133.551243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.551243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.551243 (E_RNA) where: Base-Base interactions energy: -51.471 where: short stacking energy: -41.449 Base-Backbone interact. energy: 0.241 local terms energy: -82.321577 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -6.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -387.763392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.763392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.763392 (E_RNA) where: Base-Base interactions energy: -257.114 where: short stacking energy: -120.822 Base-Backbone interact. energy: -0.616 local terms energy: -130.033457 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -36.850 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: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -383.638274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.638274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.638274 (E_RNA) where: Base-Base interactions energy: -261.051 where: short stacking energy: -118.522 Base-Backbone interact. energy: -0.487 local terms energy: -122.099989 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -35.453 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: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -363.684139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.684139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.684139 (E_RNA) where: Base-Base interactions energy: -251.248 where: short stacking energy: -118.338 Base-Backbone interact. energy: -0.008 local terms energy: -112.428374 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -12.144 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: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -370.842670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.842670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.842670 (E_RNA) where: Base-Base interactions energy: -253.138 where: short stacking energy: -103.854 Base-Backbone interact. energy: -0.027 local terms energy: -117.677533 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -11.204 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -339.353680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.353680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.353680 (E_RNA) where: Base-Base interactions energy: -235.840 where: short stacking energy: -90.604 Base-Backbone interact. energy: -0.896 local terms energy: -102.617438 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -320.744704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.744704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.744704 (E_RNA) where: Base-Base interactions energy: -208.376 where: short stacking energy: -94.848 Base-Backbone interact. energy: -0.027 local terms energy: -112.342107 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -17.142 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: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -320.960773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.960773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.960773 (E_RNA) where: Base-Base interactions energy: -209.458 where: short stacking energy: -87.484 Base-Backbone interact. energy: -0.135 local terms energy: -111.367427 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -108.799842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.799842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.799842 (E_RNA) where: Base-Base interactions energy: -41.629 where: short stacking energy: -41.629 Base-Backbone interact. energy: -0.302 local terms energy: -66.869240 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: 1.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -117.204044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.204044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.204044 (E_RNA) where: Base-Base interactions energy: -41.505 where: short stacking energy: -36.958 Base-Backbone interact. energy: -0.345 local terms energy: -75.354164 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -4.486 tors. eta vs tors. theta energy: -5.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -122.950707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.950707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.950707 (E_RNA) where: Base-Base interactions energy: -52.512 where: short stacking energy: -45.414 Base-Backbone interact. energy: -0.177 local terms energy: -70.261598 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -13.143 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -4.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -389.493489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.493489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.493489 (E_RNA) where: Base-Base interactions energy: -265.204 where: short stacking energy: -124.525 Base-Backbone interact. energy: -0.726 local terms energy: -123.563285 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -390.560457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.560457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.560457 (E_RNA) where: Base-Base interactions energy: -265.340 where: short stacking energy: -120.340 Base-Backbone interact. energy: -0.342 local terms energy: -124.879129 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -39.677 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: 419 Temperature: 1.000000 Total energy: -385.322218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.322218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.322218 (E_RNA) where: Base-Base interactions energy: -264.427 where: short stacking energy: -116.926 Base-Backbone interact. energy: -0.001 local terms energy: -120.893973 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -15.161 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: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -370.880661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.880661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.880661 (E_RNA) where: Base-Base interactions energy: -252.992 where: short stacking energy: -112.738 Base-Backbone interact. energy: -0.077 local terms energy: -117.811323 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -334.260950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.260950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.260950 (E_RNA) where: Base-Base interactions energy: -236.477 where: short stacking energy: -98.116 Base-Backbone interact. energy: -0.137 local terms energy: -97.647245 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -322.928346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.928346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.928346 (E_RNA) where: Base-Base interactions energy: -216.572 where: short stacking energy: -90.394 Base-Backbone interact. energy: 0.695 local terms energy: -107.050395 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -29.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -324.272664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.272664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.272664 (E_RNA) where: Base-Base interactions energy: -230.889 where: short stacking energy: -91.706 Base-Backbone interact. energy: -0.148 local terms energy: -93.235850 where: bonds (distance) C4'-P energy: -9.708 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -119.265406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.265406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.265406 (E_RNA) where: Base-Base interactions energy: -46.682 where: short stacking energy: -36.402 Base-Backbone interact. energy: -0.301 local terms energy: -72.282077 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -1.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -120.803003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.803003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.803003 (E_RNA) where: Base-Base interactions energy: -42.580 where: short stacking energy: -33.204 Base-Backbone interact. energy: -0.709 local terms energy: -77.514521 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -5.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -97.254218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.254218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.254218 (E_RNA) where: Base-Base interactions energy: -26.682 where: short stacking energy: -27.174 Base-Backbone interact. energy: -0.514 local terms energy: -70.058760 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: 3.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -395.419201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.419201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.419201 (E_RNA) where: Base-Base interactions energy: -261.181 where: short stacking energy: -124.067 Base-Backbone interact. energy: -0.802 local terms energy: -133.435610 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -384.618815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.618815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.618815 (E_RNA) where: Base-Base interactions energy: -256.965 where: short stacking energy: -116.861 Base-Backbone interact. energy: -0.725 local terms energy: -126.928992 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -380.797179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.797179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.797179 (E_RNA) where: Base-Base interactions energy: -255.988 where: short stacking energy: -110.615 Base-Backbone interact. energy: -0.092 local terms energy: -124.717462 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -369.540739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.540739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.540739 (E_RNA) where: Base-Base interactions energy: -250.172 where: short stacking energy: -112.123 Base-Backbone interact. energy: -0.396 local terms energy: -118.972873 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -330.961788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.961788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.961788 (E_RNA) where: Base-Base interactions energy: -217.184 where: short stacking energy: -104.405 Base-Backbone interact. energy: -0.206 local terms energy: -113.571232 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -317.558439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.558439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.558439 (E_RNA) where: Base-Base interactions energy: -218.556 where: short stacking energy: -92.407 Base-Backbone interact. energy: -0.045 local terms energy: -98.957521 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -29.458 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: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -305.046350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.046350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.046350 (E_RNA) where: Base-Base interactions energy: -208.114 where: short stacking energy: -84.370 Base-Backbone interact. energy: -0.553 local terms energy: -96.379105 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -114.269383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.269383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.269383 (E_RNA) where: Base-Base interactions energy: -44.069 where: short stacking energy: -42.295 Base-Backbone interact. energy: -0.404 local terms energy: -69.796575 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -1.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -109.815190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.815190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.815190 (E_RNA) where: Base-Base interactions energy: -33.361 where: short stacking energy: -32.291 Base-Backbone interact. energy: -0.286 local terms energy: -76.168216 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -5.463 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: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -100.160127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.160127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.160127 (E_RNA) where: Base-Base interactions energy: -40.410 where: short stacking energy: -29.873 Base-Backbone interact. energy: -1.001 local terms energy: -58.749208 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: 4.211 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: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -395.995444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.995444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.995444 (E_RNA) where: Base-Base interactions energy: -271.406 where: short stacking energy: -120.331 Base-Backbone interact. energy: -0.001 local terms energy: -124.588930 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -19.678 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: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -386.660120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.660120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.660120 (E_RNA) where: Base-Base interactions energy: -268.412 where: short stacking energy: -115.033 Base-Backbone interact. energy: -0.258 local terms energy: -117.990364 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -376.232685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.232685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.232685 (E_RNA) where: Base-Base interactions energy: -250.089 where: short stacking energy: -114.479 Base-Backbone interact. energy: -0.014 local terms energy: -126.129500 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -19.614 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: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -342.254149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.254149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.254149 (E_RNA) where: Base-Base interactions energy: -238.454 where: short stacking energy: -90.872 Base-Backbone interact. energy: -2.073 local terms energy: -101.727817 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -26.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -357.648861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.648861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.648861 (E_RNA) where: Base-Base interactions energy: -244.315 where: short stacking energy: -103.688 Base-Backbone interact. energy: 0.432 local terms energy: -113.765575 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -29.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -309.634163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.634163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.634163 (E_RNA) where: Base-Base interactions energy: -207.732 where: short stacking energy: -93.987 Base-Backbone interact. energy: -0.513 local terms energy: -101.388365 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -26.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -316.401489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.401489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.401489 (E_RNA) where: Base-Base interactions energy: -219.929 where: short stacking energy: -87.665 Base-Backbone interact. energy: -0.028 local terms energy: -96.444326 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -24.161 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: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -155.011720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.011720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.011720 (E_RNA) where: Base-Base interactions energy: -70.916 where: short stacking energy: -41.269 Base-Backbone interact. energy: 0.402 local terms energy: -84.498188 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -8.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -108.626241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.626241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.626241 (E_RNA) where: Base-Base interactions energy: -43.087 where: short stacking energy: -33.765 Base-Backbone interact. energy: 0.065 local terms energy: -65.604164 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: 0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -111.842106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.842106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.842106 (E_RNA) where: Base-Base interactions energy: -40.993 where: short stacking energy: -39.592 Base-Backbone interact. energy: -0.103 local terms energy: -70.746479 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -6.730 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: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -397.508580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.508580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.508580 (E_RNA) where: Base-Base interactions energy: -272.542 where: short stacking energy: -116.549 Base-Backbone interact. energy: -0.025 local terms energy: -124.941115 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -378.900507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.900507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.900507 (E_RNA) where: Base-Base interactions energy: -260.404 where: short stacking energy: -121.356 Base-Backbone interact. energy: 2.276 local terms energy: -120.773279 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -378.083664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.083664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.083664 (E_RNA) where: Base-Base interactions energy: -259.141 where: short stacking energy: -119.827 Base-Backbone interact. energy: -0.244 local terms energy: -118.699153 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -356.404916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.404916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.404916 (E_RNA) where: Base-Base interactions energy: -246.759 where: short stacking energy: -105.803 Base-Backbone interact. energy: -0.102 local terms energy: -109.544112 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -29.297 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: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -340.666488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.666488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.666488 (E_RNA) where: Base-Base interactions energy: -224.632 where: short stacking energy: -89.165 Base-Backbone interact. energy: -1.073 local terms energy: -114.961081 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -308.291350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.291350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.291350 (E_RNA) where: Base-Base interactions energy: -206.631 where: short stacking energy: -77.363 Base-Backbone interact. energy: -0.277 local terms energy: -101.383154 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -16.159 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: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -293.434993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.434993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.434993 (E_RNA) where: Base-Base interactions energy: -205.645 where: short stacking energy: -83.925 Base-Backbone interact. energy: -0.278 local terms energy: -87.511790 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -12.103 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -134.438856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.438856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.438856 (E_RNA) where: Base-Base interactions energy: -50.077 where: short stacking energy: -48.527 Base-Backbone interact. energy: -0.418 local terms energy: -83.943944 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -12.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -106.870287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.870287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.870287 (E_RNA) where: Base-Base interactions energy: -39.305 where: short stacking energy: -39.162 Base-Backbone interact. energy: -0.175 local terms energy: -67.390550 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -7.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -113.798931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.798931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.798931 (E_RNA) where: Base-Base interactions energy: -48.170 where: short stacking energy: -44.379 Base-Backbone interact. energy: -1.256 local terms energy: -64.372758 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -6.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -393.354125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.354125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.354125 (E_RNA) where: Base-Base interactions energy: -271.910 where: short stacking energy: -125.641 Base-Backbone interact. energy: -0.001 local terms energy: -121.443072 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -16.926 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: 423 Temperature: 0.950000 Total energy: -387.763733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.763733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.763733 (E_RNA) where: Base-Base interactions energy: -263.617 where: short stacking energy: -119.334 Base-Backbone interact. energy: -0.581 local terms energy: -123.566126 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -375.108783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.108783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.108783 (E_RNA) where: Base-Base interactions energy: -258.787 where: short stacking energy: -118.840 Base-Backbone interact. energy: -0.191 local terms energy: -116.131337 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -340.824503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.824503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.824503 (E_RNA) where: Base-Base interactions energy: -234.128 where: short stacking energy: -98.816 Base-Backbone interact. energy: -0.232 local terms energy: -106.465079 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -331.756264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.756264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.756264 (E_RNA) where: Base-Base interactions energy: -216.762 where: short stacking energy: -104.832 Base-Backbone interact. energy: -0.001 local terms energy: -114.993251 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -32.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -318.692820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.692820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.692820 (E_RNA) where: Base-Base interactions energy: -215.526 where: short stacking energy: -64.845 Base-Backbone interact. energy: -1.234 local terms energy: -101.933418 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -24.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -287.145205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.145205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.145205 (E_RNA) where: Base-Base interactions energy: -188.397 where: short stacking energy: -74.417 Base-Backbone interact. energy: 0.277 local terms energy: -99.024903 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -20.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -129.645289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.645289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.645289 (E_RNA) where: Base-Base interactions energy: -51.365 where: short stacking energy: -41.885 Base-Backbone interact. energy: -0.236 local terms energy: -78.044497 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -2.057 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: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -118.762330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.762330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.762330 (E_RNA) where: Base-Base interactions energy: -42.590 where: short stacking energy: -33.491 Base-Backbone interact. energy: -0.666 local terms energy: -75.505925 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: 0.054 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: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -109.664152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.664152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.664152 (E_RNA) where: Base-Base interactions energy: -34.428 where: short stacking energy: -34.720 Base-Backbone interact. energy: -0.634 local terms energy: -74.602187 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -4.811 tors. eta vs tors. theta energy: -7.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -398.090206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.090206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.090206 (E_RNA) where: Base-Base interactions energy: -276.046 where: short stacking energy: -120.507 Base-Backbone interact. energy: -0.005 local terms energy: -122.038542 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -387.857096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.857096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.857096 (E_RNA) where: Base-Base interactions energy: -268.572 where: short stacking energy: -122.637 Base-Backbone interact. energy: -0.005 local terms energy: -119.280307 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -16.628 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: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -372.441535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.441535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.441535 (E_RNA) where: Base-Base interactions energy: -256.296 where: short stacking energy: -117.933 Base-Backbone interact. energy: -0.069 local terms energy: -116.076948 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -35.261 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: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -342.211994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.211994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.211994 (E_RNA) where: Base-Base interactions energy: -239.999 where: short stacking energy: -103.684 Base-Backbone interact. energy: 1.203 local terms energy: -103.416119 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -10.939 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -31.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -325.305089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.305089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.305089 (E_RNA) where: Base-Base interactions energy: -214.896 where: short stacking energy: -88.582 Base-Backbone interact. energy: -0.001 local terms energy: -110.407366 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -26.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -303.207432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.207432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.207432 (E_RNA) where: Base-Base interactions energy: -203.886 where: short stacking energy: -94.034 Base-Backbone interact. energy: -0.337 local terms energy: -98.984259 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -303.223979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.223979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.223979 (E_RNA) where: Base-Base interactions energy: -206.548 where: short stacking energy: -83.114 Base-Backbone interact. energy: -0.089 local terms energy: -96.587225 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -124.959640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.959640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.959640 (E_RNA) where: Base-Base interactions energy: -55.786 where: short stacking energy: -52.702 Base-Backbone interact. energy: -0.292 local terms energy: -68.881055 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -7.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -127.168726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.168726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.168726 (E_RNA) where: Base-Base interactions energy: -46.410 where: short stacking energy: -42.622 Base-Backbone interact. energy: -0.079 local terms energy: -80.679811 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -4.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -97.590123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.590123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.590123 (E_RNA) where: Base-Base interactions energy: -41.542 where: short stacking energy: -41.542 Base-Backbone interact. energy: -0.052 local terms energy: -55.996026 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: 0.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -392.738733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.738733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.738733 (E_RNA) where: Base-Base interactions energy: -273.753 where: short stacking energy: -123.488 Base-Backbone interact. energy: -0.279 local terms energy: -118.706120 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -394.646611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.646611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.646611 (E_RNA) where: Base-Base interactions energy: -273.016 where: short stacking energy: -125.221 Base-Backbone interact. energy: -0.070 local terms energy: -121.560049 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -377.762420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.762420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.762420 (E_RNA) where: Base-Base interactions energy: -258.083 where: short stacking energy: -117.289 Base-Backbone interact. energy: -0.595 local terms energy: -119.083689 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -21.010 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: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -317.301105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.301105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.301105 (E_RNA) where: Base-Base interactions energy: -205.792 where: short stacking energy: -83.072 Base-Backbone interact. energy: 0.140 local terms energy: -111.648668 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -24.635 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: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -341.868396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.868396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.868396 (E_RNA) where: Base-Base interactions energy: -238.767 where: short stacking energy: -93.199 Base-Backbone interact. energy: -0.128 local terms energy: -102.973877 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -22.946 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: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -314.265318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.265318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.265318 (E_RNA) where: Base-Base interactions energy: -208.460 where: short stacking energy: -91.431 Base-Backbone interact. energy: -0.130 local terms energy: -105.675375 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -16.436 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: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -266.857324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.857324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.857324 (E_RNA) where: Base-Base interactions energy: -173.538 where: short stacking energy: -72.247 Base-Backbone interact. energy: -0.005 local terms energy: -93.314332 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -15.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -126.488513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.488513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.488513 (E_RNA) where: Base-Base interactions energy: -48.621 where: short stacking energy: -39.700 Base-Backbone interact. energy: -0.890 local terms energy: -76.977379 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -11.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -120.601214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.601214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.601214 (E_RNA) where: Base-Base interactions energy: -38.050 where: short stacking energy: -36.160 Base-Backbone interact. energy: -0.048 local terms energy: -82.502845 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -9.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -120.027922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.027922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.027922 (E_RNA) where: Base-Base interactions energy: -50.247 where: short stacking energy: -36.310 Base-Backbone interact. energy: -0.299 local terms energy: -69.481276 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -7.050 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: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -396.884088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.884088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.884088 (E_RNA) where: Base-Base interactions energy: -274.169 where: short stacking energy: -121.878 Base-Backbone interact. energy: -0.032 local terms energy: -122.682990 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -382.270045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.270045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.270045 (E_RNA) where: Base-Base interactions energy: -262.028 where: short stacking energy: -115.591 Base-Backbone interact. energy: -0.327 local terms energy: -119.914962 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -30.104 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: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -376.357229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.357229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.357229 (E_RNA) where: Base-Base interactions energy: -249.090 where: short stacking energy: -110.082 Base-Backbone interact. energy: -0.050 local terms energy: -127.216822 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -329.670264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.670264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.670264 (E_RNA) where: Base-Base interactions energy: -225.752 where: short stacking energy: -90.720 Base-Backbone interact. energy: -0.135 local terms energy: -103.783018 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -13.173 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: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -339.199502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.199502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.199502 (E_RNA) where: Base-Base interactions energy: -230.089 where: short stacking energy: -97.622 Base-Backbone interact. energy: -0.170 local terms energy: -108.941056 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -307.233412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.233412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.233412 (E_RNA) where: Base-Base interactions energy: -197.320 where: short stacking energy: -92.653 Base-Backbone interact. energy: -0.087 local terms energy: -109.826424 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -30.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -262.941687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.941687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.941687 (E_RNA) where: Base-Base interactions energy: -170.910 where: short stacking energy: -77.019 Base-Backbone interact. energy: -0.445 local terms energy: -91.586972 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -17.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -129.723390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.723390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.723390 (E_RNA) where: Base-Base interactions energy: -49.390 where: short stacking energy: -43.111 Base-Backbone interact. energy: -0.319 local terms energy: -80.014188 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -115.204020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.204020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.204020 (E_RNA) where: Base-Base interactions energy: -36.757 where: short stacking energy: -28.848 Base-Backbone interact. energy: -0.303 local terms energy: -78.144721 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -11.859 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: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -117.262921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.262921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.262921 (E_RNA) where: Base-Base interactions energy: -42.281 where: short stacking energy: -36.571 Base-Backbone interact. energy: -0.967 local terms energy: -74.014643 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -15.314 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: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -390.566397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.566397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.566397 (E_RNA) where: Base-Base interactions energy: -263.978 where: short stacking energy: -126.387 Base-Backbone interact. energy: -0.291 local terms energy: -126.297287 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -384.485205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.485205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.485205 (E_RNA) where: Base-Base interactions energy: -263.466 where: short stacking energy: -119.133 Base-Backbone interact. energy: -1.768 local terms energy: -119.251261 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -357.987748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.987748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.987748 (E_RNA) where: Base-Base interactions energy: -239.755 where: short stacking energy: -109.341 Base-Backbone interact. energy: -0.426 local terms energy: -117.806955 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -335.636035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.636035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.636035 (E_RNA) where: Base-Base interactions energy: -231.428 where: short stacking energy: -89.481 Base-Backbone interact. energy: -0.067 local terms energy: -104.141059 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -25.177 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: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -339.703924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.703924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.703924 (E_RNA) where: Base-Base interactions energy: -219.269 where: short stacking energy: -93.864 Base-Backbone interact. energy: 0.470 local terms energy: -120.904699 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -29.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -357.866721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.866721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.866721 (E_RNA) where: Base-Base interactions energy: -242.285 where: short stacking energy: -100.963 Base-Backbone interact. energy: -0.002 local terms energy: -115.579580 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -17.142 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: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -250.169261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.169261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.169261 (E_RNA) where: Base-Base interactions energy: -150.159 where: short stacking energy: -64.338 Base-Backbone interact. energy: -1.371 local terms energy: -98.639194 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -15.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -123.655967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.655967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.655967 (E_RNA) where: Base-Base interactions energy: -43.818 where: short stacking energy: -39.326 Base-Backbone interact. energy: -0.171 local terms energy: -79.666314 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -3.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -115.777950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.777950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.777950 (E_RNA) where: Base-Base interactions energy: -51.568 where: short stacking energy: -39.900 Base-Backbone interact. energy: -0.246 local terms energy: -63.964216 where: bonds (distance) C4'-P energy: -11.537 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -13.084 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -7.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -105.345002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.345002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.345002 (E_RNA) where: Base-Base interactions energy: -39.315 where: short stacking energy: -23.268 Base-Backbone interact. energy: -1.261 local terms energy: -64.768888 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: 8.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -400.268477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.268477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.268477 (E_RNA) where: Base-Base interactions energy: -263.474 where: short stacking energy: -127.261 Base-Backbone interact. energy: -0.741 local terms energy: -136.053687 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -388.367365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.367365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.367365 (E_RNA) where: Base-Base interactions energy: -257.991 where: short stacking energy: -115.529 Base-Backbone interact. energy: -0.638 local terms energy: -129.738580 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -36.404 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: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -356.644663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.644663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.644663 (E_RNA) where: Base-Base interactions energy: -236.305 where: short stacking energy: -107.790 Base-Backbone interact. energy: -0.347 local terms energy: -119.992458 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -16.936 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: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -341.411384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.411384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.411384 (E_RNA) where: Base-Base interactions energy: -232.931 where: short stacking energy: -90.530 Base-Backbone interact. energy: -0.407 local terms energy: -108.072773 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -16.562 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: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -362.313905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.313905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.313905 (E_RNA) where: Base-Base interactions energy: -243.335 where: short stacking energy: -115.409 Base-Backbone interact. energy: -0.036 local terms energy: -118.943032 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -335.977997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.977997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.977997 (E_RNA) where: Base-Base interactions energy: -231.894 where: short stacking energy: -103.852 Base-Backbone interact. energy: -0.019 local terms energy: -104.065146 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -289.991057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.991057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.991057 (E_RNA) where: Base-Base interactions energy: -192.157 where: short stacking energy: -76.102 Base-Backbone interact. energy: -0.062 local terms energy: -97.772045 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -21.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -136.971878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.971878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.971878 (E_RNA) where: Base-Base interactions energy: -61.947 where: short stacking energy: -38.174 Base-Backbone interact. energy: 1.539 local terms energy: -76.564383 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -1.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -100.964002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.964002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.964002 (E_RNA) where: Base-Base interactions energy: -44.338 where: short stacking energy: -43.834 Base-Backbone interact. energy: -0.314 local terms energy: -56.312824 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -8.841 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -5.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -108.152373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.152373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.152373 (E_RNA) where: Base-Base interactions energy: -48.310 where: short stacking energy: -46.423 Base-Backbone interact. energy: 2.172 local terms energy: -62.014262 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -15.094 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: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -389.473315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.473315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.473315 (E_RNA) where: Base-Base interactions energy: -261.070 where: short stacking energy: -114.986 Base-Backbone interact. energy: -0.111 local terms energy: -128.291798 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -393.813629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.813629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.813629 (E_RNA) where: Base-Base interactions energy: -264.352 where: short stacking energy: -111.704 Base-Backbone interact. energy: -0.404 local terms energy: -129.057021 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -371.840495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.840495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.840495 (E_RNA) where: Base-Base interactions energy: -242.779 where: short stacking energy: -112.516 Base-Backbone interact. energy: -0.010 local terms energy: -129.052187 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -365.482976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.482976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.482976 (E_RNA) where: Base-Base interactions energy: -243.284 where: short stacking energy: -103.169 Base-Backbone interact. energy: -0.163 local terms energy: -122.036801 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -32.146 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: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -327.745653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.745653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.745653 (E_RNA) where: Base-Base interactions energy: -223.045 where: short stacking energy: -86.155 Base-Backbone interact. energy: -0.182 local terms energy: -104.518309 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -324.261117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.261117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.261117 (E_RNA) where: Base-Base interactions energy: -226.749 where: short stacking energy: -100.674 Base-Backbone interact. energy: -0.249 local terms energy: -97.263622 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -250.984709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.984709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.984709 (E_RNA) where: Base-Base interactions energy: -151.285 where: short stacking energy: -68.259 Base-Backbone interact. energy: -0.260 local terms energy: -99.439844 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -18.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -122.910865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.910865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.910865 (E_RNA) where: Base-Base interactions energy: -50.163 where: short stacking energy: -44.676 Base-Backbone interact. energy: -0.042 local terms energy: -72.705866 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -13.248 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: 429 Temperature: 1.300000 Total energy: -122.557626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.557626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.557626 (E_RNA) where: Base-Base interactions energy: -36.316 where: short stacking energy: -36.316 Base-Backbone interact. energy: -0.126 local terms energy: -86.115702 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -10.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -106.233709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.233709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.233709 (E_RNA) where: Base-Base interactions energy: -35.899 where: short stacking energy: -28.942 Base-Backbone interact. energy: 1.437 local terms energy: -71.771715 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -4.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -385.371172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.371172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.371172 (E_RNA) where: Base-Base interactions energy: -269.369 where: short stacking energy: -110.677 Base-Backbone interact. energy: -0.027 local terms energy: -115.975066 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -386.805832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.805832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.805832 (E_RNA) where: Base-Base interactions energy: -254.313 where: short stacking energy: -113.995 Base-Backbone interact. energy: -0.023 local terms energy: -132.470218 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -388.074916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.074916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.074916 (E_RNA) where: Base-Base interactions energy: -263.623 where: short stacking energy: -123.910 Base-Backbone interact. energy: -0.391 local terms energy: -124.060492 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -351.750016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.750016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.750016 (E_RNA) where: Base-Base interactions energy: -240.967 where: short stacking energy: -103.907 Base-Backbone interact. energy: -0.416 local terms energy: -110.367267 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -321.942297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.942297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.942297 (E_RNA) where: Base-Base interactions energy: -227.267 where: short stacking energy: -91.351 Base-Backbone interact. energy: 1.673 local terms energy: -96.348365 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -24.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -315.020893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.020893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.020893 (E_RNA) where: Base-Base interactions energy: -206.862 where: short stacking energy: -94.466 Base-Backbone interact. energy: -0.301 local terms energy: -107.858447 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -26.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -263.350133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.350133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.350133 (E_RNA) where: Base-Base interactions energy: -176.335 where: short stacking energy: -72.481 Base-Backbone interact. energy: -0.258 local terms energy: -86.757876 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -18.055 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: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -114.997132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.997132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.997132 (E_RNA) where: Base-Base interactions energy: -45.737 where: short stacking energy: -35.717 Base-Backbone interact. energy: 0.233 local terms energy: -69.493089 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -0.356 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: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -124.185241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.185241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.185241 (E_RNA) where: Base-Base interactions energy: -54.120 where: short stacking energy: -51.939 Base-Backbone interact. energy: -0.856 local terms energy: -69.209167 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -13.468 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: 430 Temperature: 1.350000 Total energy: -122.522387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.522387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.522387 (E_RNA) where: Base-Base interactions energy: -53.216 where: short stacking energy: -46.204 Base-Backbone interact. energy: -0.586 local terms energy: -68.720401 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -2.299 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: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -394.118279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.118279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.118279 (E_RNA) where: Base-Base interactions energy: -264.532 where: short stacking energy: -116.592 Base-Backbone interact. energy: -1.438 local terms energy: -128.147902 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -376.970864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.970864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.970864 (E_RNA) where: Base-Base interactions energy: -249.218 where: short stacking energy: -109.105 Base-Backbone interact. energy: -0.000 local terms energy: -127.752265 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -381.499728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.499728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.499728 (E_RNA) where: Base-Base interactions energy: -262.368 where: short stacking energy: -115.394 Base-Backbone interact. energy: 0.693 local terms energy: -119.824579 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -363.040130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.040130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.040130 (E_RNA) where: Base-Base interactions energy: -249.582 where: short stacking energy: -103.696 Base-Backbone interact. energy: -0.009 local terms energy: -113.449624 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -32.218 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: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -333.801005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.801005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.801005 (E_RNA) where: Base-Base interactions energy: -235.973 where: short stacking energy: -99.180 Base-Backbone interact. energy: -0.397 local terms energy: -97.430851 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -15.793 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: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -306.158127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.158127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.158127 (E_RNA) where: Base-Base interactions energy: -201.706 where: short stacking energy: -87.868 Base-Backbone interact. energy: -0.356 local terms energy: -104.096110 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -26.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -262.967943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.967943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.967943 (E_RNA) where: Base-Base interactions energy: -174.313 where: short stacking energy: -76.892 Base-Backbone interact. energy: -0.154 local terms energy: -88.501422 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -20.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -118.070634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.070634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.070634 (E_RNA) where: Base-Base interactions energy: -41.760 where: short stacking energy: -41.431 Base-Backbone interact. energy: -0.373 local terms energy: -75.937670 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -4.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -104.446852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.446852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.446852 (E_RNA) where: Base-Base interactions energy: -37.249 where: short stacking energy: -30.560 Base-Backbone interact. energy: 0.848 local terms energy: -68.045928 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: 0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -134.981694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.981694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.981694 (E_RNA) where: Base-Base interactions energy: -65.179 where: short stacking energy: -31.045 Base-Backbone interact. energy: 0.816 local terms energy: -70.618816 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -19.159 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: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -388.071600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.071600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.071600 (E_RNA) where: Base-Base interactions energy: -259.094 where: short stacking energy: -117.456 Base-Backbone interact. energy: -0.597 local terms energy: -128.380405 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -382.112231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.112231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.112231 (E_RNA) where: Base-Base interactions energy: -262.220 where: short stacking energy: -116.769 Base-Backbone interact. energy: -0.788 local terms energy: -119.103682 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -35.452 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: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -382.990148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.990148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.990148 (E_RNA) where: Base-Base interactions energy: -256.831 where: short stacking energy: -113.445 Base-Backbone interact. energy: -0.359 local terms energy: -125.799888 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -17.056 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: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -372.726388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.726388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.726388 (E_RNA) where: Base-Base interactions energy: -255.173 where: short stacking energy: -115.383 Base-Backbone interact. energy: 0.055 local terms energy: -117.608081 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -329.504056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.504056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.504056 (E_RNA) where: Base-Base interactions energy: -222.109 where: short stacking energy: -99.992 Base-Backbone interact. energy: -0.016 local terms energy: -107.378569 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -328.379866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.379866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.379866 (E_RNA) where: Base-Base interactions energy: -232.491 where: short stacking energy: -95.329 Base-Backbone interact. energy: -0.357 local terms energy: -95.531485 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -25.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -262.547954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.547954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.547954 (E_RNA) where: Base-Base interactions energy: -162.724 where: short stacking energy: -69.571 Base-Backbone interact. energy: -0.033 local terms energy: -99.790684 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -20.197 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: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -126.690379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.690379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.690379 (E_RNA) where: Base-Base interactions energy: -40.863 where: short stacking energy: -29.344 Base-Backbone interact. energy: -0.337 local terms energy: -85.490424 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: 0.546 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: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -124.924164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.924164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.924164 (E_RNA) where: Base-Base interactions energy: -54.373 where: short stacking energy: -36.129 Base-Backbone interact. energy: -0.131 local terms energy: -70.420830 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -103.611357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.611357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.611357 (E_RNA) where: Base-Base interactions energy: -30.482 where: short stacking energy: -28.152 Base-Backbone interact. energy: -0.370 local terms energy: -72.759579 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: 2.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -392.283910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.283910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.283910 (E_RNA) where: Base-Base interactions energy: -268.890 where: short stacking energy: -120.345 Base-Backbone interact. energy: -1.320 local terms energy: -122.073848 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -38.497 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: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -383.747882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.747882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.747882 (E_RNA) where: Base-Base interactions energy: -261.815 where: short stacking energy: -116.933 Base-Backbone interact. energy: -0.151 local terms energy: -121.782001 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -368.352721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.352721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.352721 (E_RNA) where: Base-Base interactions energy: -251.523 where: short stacking energy: -114.383 Base-Backbone interact. energy: -0.167 local terms energy: -116.663154 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -32.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -362.309659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.309659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.309659 (E_RNA) where: Base-Base interactions energy: -248.394 where: short stacking energy: -110.543 Base-Backbone interact. energy: -0.013 local terms energy: -113.902635 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -335.956492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.956492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.956492 (E_RNA) where: Base-Base interactions energy: -225.973 where: short stacking energy: -96.998 Base-Backbone interact. energy: 2.815 local terms energy: -112.798884 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -277.443001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.443001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.443001 (E_RNA) where: Base-Base interactions energy: -179.459 where: short stacking energy: -81.149 Base-Backbone interact. energy: -0.273 local terms energy: -97.710949 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -25.077 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: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -319.227851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.227851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.227851 (E_RNA) where: Base-Base interactions energy: -213.426 where: short stacking energy: -87.869 Base-Backbone interact. energy: -0.168 local terms energy: -105.634339 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -14.349 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: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -130.365511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.365511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.365511 (E_RNA) where: Base-Base interactions energy: -56.353 where: short stacking energy: -32.598 Base-Backbone interact. energy: -0.978 local terms energy: -73.033958 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -12.512 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -2.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -109.707081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.707081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.707081 (E_RNA) where: Base-Base interactions energy: -43.748 where: short stacking energy: -38.341 Base-Backbone interact. energy: -0.208 local terms energy: -65.751858 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -8.045 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: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -101.523723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.523723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.523723 (E_RNA) where: Base-Base interactions energy: -25.009 where: short stacking energy: -25.009 Base-Backbone interact. energy: -0.717 local terms energy: -75.797763 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -13.676 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -400.668996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.668996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.668996 (E_RNA) where: Base-Base interactions energy: -271.005 where: short stacking energy: -119.467 Base-Backbone interact. energy: -0.001 local terms energy: -129.663349 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -17.597 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: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -394.826991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.826991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.826991 (E_RNA) where: Base-Base interactions energy: -271.537 where: short stacking energy: -127.657 Base-Backbone interact. energy: -0.170 local terms energy: -123.120038 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -377.861928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.861928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.861928 (E_RNA) where: Base-Base interactions energy: -253.055 where: short stacking energy: -112.907 Base-Backbone interact. energy: -1.244 local terms energy: -123.563326 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -372.420750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.420750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.420750 (E_RNA) where: Base-Base interactions energy: -248.451 where: short stacking energy: -108.546 Base-Backbone interact. energy: -0.477 local terms energy: -123.493472 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -16.366 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: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -287.955735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.955735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.955735 (E_RNA) where: Base-Base interactions energy: -181.297 where: short stacking energy: -82.541 Base-Backbone interact. energy: -1.145 local terms energy: -105.514007 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -22.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -322.373738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.373738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.373738 (E_RNA) where: Base-Base interactions energy: -212.423 where: short stacking energy: -88.199 Base-Backbone interact. energy: -0.527 local terms energy: -109.423432 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -28.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -321.581121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.581121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.581121 (E_RNA) where: Base-Base interactions energy: -215.699 where: short stacking energy: -85.871 Base-Backbone interact. energy: -0.578 local terms energy: -105.304586 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -30.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -121.545453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.545453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.545453 (E_RNA) where: Base-Base interactions energy: -38.440 where: short stacking energy: -33.082 Base-Backbone interact. energy: -0.414 local terms energy: -82.691546 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -104.371446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.371446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.371446 (E_RNA) where: Base-Base interactions energy: -43.965 where: short stacking energy: -38.672 Base-Backbone interact. energy: -0.405 local terms energy: -60.001005 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: 2.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -108.016550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.016550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.016550 (E_RNA) where: Base-Base interactions energy: -34.810 where: short stacking energy: -34.810 Base-Backbone interact. energy: -0.202 local terms energy: -73.004653 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -6.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -392.583582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.583582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.583582 (E_RNA) where: Base-Base interactions energy: -268.005 where: short stacking energy: -120.522 Base-Backbone interact. energy: -0.743 local terms energy: -123.836225 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -387.881523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.881523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.881523 (E_RNA) where: Base-Base interactions energy: -258.902 where: short stacking energy: -119.403 Base-Backbone interact. energy: -0.383 local terms energy: -128.596595 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -380.923659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.923659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.923659 (E_RNA) where: Base-Base interactions energy: -262.421 where: short stacking energy: -112.638 Base-Backbone interact. energy: -0.514 local terms energy: -117.988587 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -26.721 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -365.431449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.431449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.431449 (E_RNA) where: Base-Base interactions energy: -252.476 where: short stacking energy: -112.344 Base-Backbone interact. energy: -0.018 local terms energy: -112.937155 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -33.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -330.305237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.305237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.305237 (E_RNA) where: Base-Base interactions energy: -223.032 where: short stacking energy: -94.297 Base-Backbone interact. energy: -0.137 local terms energy: -107.136193 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -320.327933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.327933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.327933 (E_RNA) where: Base-Base interactions energy: -207.284 where: short stacking energy: -84.137 Base-Backbone interact. energy: -1.212 local terms energy: -111.831594 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -317.580999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.580999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.580999 (E_RNA) where: Base-Base interactions energy: -222.398 where: short stacking energy: -97.147 Base-Backbone interact. energy: -0.926 local terms energy: -94.256314 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -26.577 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: 8, replica: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -122.315439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.315439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.315439 (E_RNA) where: Base-Base interactions energy: -56.908 where: short stacking energy: -35.478 Base-Backbone interact. energy: -0.043 local terms energy: -65.363772 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -3.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -118.361659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.361659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.361659 (E_RNA) where: Base-Base interactions energy: -48.792 where: short stacking energy: -37.474 Base-Backbone interact. energy: -0.122 local terms energy: -69.448287 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -104.062497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.062497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.062497 (E_RNA) where: Base-Base interactions energy: -44.355 where: short stacking energy: -37.534 Base-Backbone interact. energy: -0.194 local terms energy: -59.513939 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: 1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -399.908193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.908193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.908193 (E_RNA) where: Base-Base interactions energy: -268.869 where: short stacking energy: -124.105 Base-Backbone interact. energy: -0.030 local terms energy: -131.009332 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -385.912987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.912987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.912987 (E_RNA) where: Base-Base interactions energy: -265.469 where: short stacking energy: -112.076 Base-Backbone interact. energy: -0.011 local terms energy: -120.433559 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -377.290165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.290165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.290165 (E_RNA) where: Base-Base interactions energy: -258.496 where: short stacking energy: -116.768 Base-Backbone interact. energy: -0.173 local terms energy: -118.621372 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -16.779 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: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -361.401292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.401292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.401292 (E_RNA) where: Base-Base interactions energy: -244.544 where: short stacking energy: -110.448 Base-Backbone interact. energy: -0.002 local terms energy: -116.855524 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -316.445211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.445211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.445211 (E_RNA) where: Base-Base interactions energy: -218.386 where: short stacking energy: -86.122 Base-Backbone interact. energy: -1.178 local terms energy: -96.882007 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -331.018360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.018360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.018360 (E_RNA) where: Base-Base interactions energy: -219.229 where: short stacking energy: -92.321 Base-Backbone interact. energy: -0.102 local terms energy: -111.687220 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -26.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -288.209001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.209001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.209001 (E_RNA) where: Base-Base interactions energy: -191.985 where: short stacking energy: -83.710 Base-Backbone interact. energy: -0.650 local terms energy: -95.573306 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -24.361 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: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -123.513247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.513247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.513247 (E_RNA) where: Base-Base interactions energy: -45.975 where: short stacking energy: -44.726 Base-Backbone interact. energy: -0.862 local terms energy: -76.677063 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -6.399 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: 436 Temperature: 1.300000 Total energy: -116.772469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.772469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.772469 (E_RNA) where: Base-Base interactions energy: -41.244 where: short stacking energy: -36.389 Base-Backbone interact. energy: -0.076 local terms energy: -75.452466 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -4.664 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: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -128.007409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.007409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.007409 (E_RNA) where: Base-Base interactions energy: -65.337 where: short stacking energy: -43.093 Base-Backbone interact. energy: 0.251 local terms energy: -62.921684 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: 1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -395.977833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.977833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.977833 (E_RNA) where: Base-Base interactions energy: -262.997 where: short stacking energy: -119.691 Base-Backbone interact. energy: -1.417 local terms energy: -131.563870 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -386.516596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.516596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.516596 (E_RNA) where: Base-Base interactions energy: -261.478 where: short stacking energy: -114.397 Base-Backbone interact. energy: -0.001 local terms energy: -125.037984 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -36.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -368.796808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.796808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.796808 (E_RNA) where: Base-Base interactions energy: -259.621 where: short stacking energy: -113.245 Base-Backbone interact. energy: -0.300 local terms energy: -108.875759 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -30.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -370.146239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.146239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.146239 (E_RNA) where: Base-Base interactions energy: -260.976 where: short stacking energy: -112.219 Base-Backbone interact. energy: -0.583 local terms energy: -108.587883 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -331.602538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.602538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.602538 (E_RNA) where: Base-Base interactions energy: -229.426 where: short stacking energy: -95.171 Base-Backbone interact. energy: -0.268 local terms energy: -101.908086 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -27.388 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: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -329.081070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.081070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.081070 (E_RNA) where: Base-Base interactions energy: -220.199 where: short stacking energy: -95.675 Base-Backbone interact. energy: -0.064 local terms energy: -108.817778 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -307.000694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.000694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.000694 (E_RNA) where: Base-Base interactions energy: -208.486 where: short stacking energy: -84.378 Base-Backbone interact. energy: -0.032 local terms energy: -98.483144 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -122.212837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.212837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.212837 (E_RNA) where: Base-Base interactions energy: -46.878 where: short stacking energy: -46.902 Base-Backbone interact. energy: 0.272 local terms energy: -75.607563 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -5.917 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: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -117.168223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.168223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.168223 (E_RNA) where: Base-Base interactions energy: -41.698 where: short stacking energy: -39.191 Base-Backbone interact. energy: -0.055 local terms energy: -75.415526 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -111.200969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.200969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.200969 (E_RNA) where: Base-Base interactions energy: -34.378 where: short stacking energy: -35.691 Base-Backbone interact. energy: -0.340 local terms energy: -76.482280 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -5.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -392.393072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.393072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.393072 (E_RNA) where: Base-Base interactions energy: -264.615 where: short stacking energy: -124.333 Base-Backbone interact. energy: -0.016 local terms energy: -127.761646 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -376.520239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.520239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.520239 (E_RNA) where: Base-Base interactions energy: -260.255 where: short stacking energy: -113.167 Base-Backbone interact. energy: -1.286 local terms energy: -114.979554 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -37.997 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: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -368.094126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.094126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.094126 (E_RNA) where: Base-Base interactions energy: -246.706 where: short stacking energy: -114.560 Base-Backbone interact. energy: -0.059 local terms energy: -121.329584 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -373.247295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.247295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.247295 (E_RNA) where: Base-Base interactions energy: -255.158 where: short stacking energy: -119.762 Base-Backbone interact. energy: -0.585 local terms energy: -117.505055 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -327.072134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.072134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.072134 (E_RNA) where: Base-Base interactions energy: -229.379 where: short stacking energy: -97.664 Base-Backbone interact. energy: -0.024 local terms energy: -97.668742 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -25.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -316.901381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.901381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.901381 (E_RNA) where: Base-Base interactions energy: -224.734 where: short stacking energy: -101.502 Base-Backbone interact. energy: -0.785 local terms energy: -91.382934 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -25.890 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: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -310.138815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.138815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.138815 (E_RNA) where: Base-Base interactions energy: -208.174 where: short stacking energy: -84.315 Base-Backbone interact. energy: -0.293 local terms energy: -101.672019 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -114.387050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.387050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.387050 (E_RNA) where: Base-Base interactions energy: -39.553 where: short stacking energy: -39.553 Base-Backbone interact. energy: 1.013 local terms energy: -75.846979 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -6.923 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: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -121.561061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.561061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.561061 (E_RNA) where: Base-Base interactions energy: -42.593 where: short stacking energy: -39.057 Base-Backbone interact. energy: 2.899 local terms energy: -81.866557 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -16.596 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: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -143.209257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.209257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.209257 (E_RNA) where: Base-Base interactions energy: -78.991 where: short stacking energy: -30.773 Base-Backbone interact. energy: -0.858 local terms energy: -63.360382 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -12.336 flat angles P-C4'-P energy: -11.177 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: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -393.961580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.961580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.961580 (E_RNA) where: Base-Base interactions energy: -262.639 where: short stacking energy: -122.506 Base-Backbone interact. energy: -0.664 local terms energy: -130.657863 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -388.141012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.141012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.141012 (E_RNA) where: Base-Base interactions energy: -263.882 where: short stacking energy: -112.183 Base-Backbone interact. energy: -0.547 local terms energy: -123.711605 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -367.078017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.078017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.078017 (E_RNA) where: Base-Base interactions energy: -250.645 where: short stacking energy: -115.457 Base-Backbone interact. energy: -0.001 local terms energy: -116.431065 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -377.395983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.395983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.395983 (E_RNA) where: Base-Base interactions energy: -261.848 where: short stacking energy: -114.093 Base-Backbone interact. energy: 1.555 local terms energy: -117.102531 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -328.510630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.510630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.510630 (E_RNA) where: Base-Base interactions energy: -228.048 where: short stacking energy: -95.101 Base-Backbone interact. energy: -0.692 local terms energy: -99.770472 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -10.262 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: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -315.947419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.947419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.947419 (E_RNA) where: Base-Base interactions energy: -217.653 where: short stacking energy: -93.707 Base-Backbone interact. energy: -0.497 local terms energy: -97.796810 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -296.971965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.971965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.971965 (E_RNA) where: Base-Base interactions energy: -198.727 where: short stacking energy: -80.303 Base-Backbone interact. energy: -0.393 local terms energy: -97.852089 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -22.281 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: 439 Temperature: 1.250000 Total energy: -122.345808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.345808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.345808 (E_RNA) where: Base-Base interactions energy: -39.764 where: short stacking energy: -39.764 Base-Backbone interact. energy: -0.214 local terms energy: -82.367825 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -5.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -104.980000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.980000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.980000 (E_RNA) where: Base-Base interactions energy: -30.686 where: short stacking energy: -30.143 Base-Backbone interact. energy: -0.132 local terms energy: -74.161945 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -2.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -103.503656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.503656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.503656 (E_RNA) where: Base-Base interactions energy: -22.941 where: short stacking energy: -22.925 Base-Backbone interact. energy: -0.485 local terms energy: -80.078136 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: 0.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -384.821908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.821908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.821908 (E_RNA) where: Base-Base interactions energy: -270.397 where: short stacking energy: -119.202 Base-Backbone interact. energy: 1.225 local terms energy: -115.650053 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -31.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -384.610926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.610926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.610926 (E_RNA) where: Base-Base interactions energy: -263.598 where: short stacking energy: -113.121 Base-Backbone interact. energy: -0.047 local terms energy: -120.966139 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -380.958476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.958476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.958476 (E_RNA) where: Base-Base interactions energy: -262.725 where: short stacking energy: -117.540 Base-Backbone interact. energy: -0.001 local terms energy: -118.232181 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -32.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -380.975124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.975124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.975124 (E_RNA) where: Base-Base interactions energy: -261.286 where: short stacking energy: -122.231 Base-Backbone interact. energy: -0.053 local terms energy: -119.636424 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -324.263776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.263776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.263776 (E_RNA) where: Base-Base interactions energy: -227.183 where: short stacking energy: -93.551 Base-Backbone interact. energy: -0.659 local terms energy: -96.421334 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -22.574 flat angles P-C4'-P energy: -13.763 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: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -326.965236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.965236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.965236 (E_RNA) where: Base-Base interactions energy: -220.427 where: short stacking energy: -105.116 Base-Backbone interact. energy: -0.388 local terms energy: -106.149604 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -30.088 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: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -305.191754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.191754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.191754 (E_RNA) where: Base-Base interactions energy: -204.920 where: short stacking energy: -89.486 Base-Backbone interact. energy: -0.045 local terms energy: -100.225983 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -115.334231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.334231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.334231 (E_RNA) where: Base-Base interactions energy: -53.416 where: short stacking energy: -44.187 Base-Backbone interact. energy: -0.564 local terms energy: -61.354321 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -11.081 flat angles P-C4'-P energy: -1.892 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: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -110.315603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.315603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.315603 (E_RNA) where: Base-Base interactions energy: -36.671 where: short stacking energy: -22.580 Base-Backbone interact. energy: -0.208 local terms energy: -73.436686 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -13.767 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: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -111.032764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.032764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.032764 (E_RNA) where: Base-Base interactions energy: -61.708 where: short stacking energy: -36.199 Base-Backbone interact. energy: 2.462 local terms energy: -51.786359 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -11.888 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: 8.487 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: 441 Temperature: 0.900000 Total energy: -386.349427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.349427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.349427 (E_RNA) where: Base-Base interactions energy: -263.667 where: short stacking energy: -116.986 Base-Backbone interact. energy: 0.554 local terms energy: -123.236914 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -32.839 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: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -384.384005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.384005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.384005 (E_RNA) where: Base-Base interactions energy: -262.757 where: short stacking energy: -114.255 Base-Backbone interact. energy: 0.212 local terms energy: -121.839531 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -383.102749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.102749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.102749 (E_RNA) where: Base-Base interactions energy: -259.207 where: short stacking energy: -116.139 Base-Backbone interact. energy: -0.012 local terms energy: -123.883787 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -367.095959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.095959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.095959 (E_RNA) where: Base-Base interactions energy: -251.342 where: short stacking energy: -111.618 Base-Backbone interact. energy: -0.041 local terms energy: -115.712516 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -341.010625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.010625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.010625 (E_RNA) where: Base-Base interactions energy: -227.356 where: short stacking energy: -93.743 Base-Backbone interact. energy: -0.318 local terms energy: -113.336917 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -27.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -325.968724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.968724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.968724 (E_RNA) where: Base-Base interactions energy: -213.643 where: short stacking energy: -93.678 Base-Backbone interact. energy: -0.177 local terms energy: -112.148685 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -302.451671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.451671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.451671 (E_RNA) where: Base-Base interactions energy: -201.739 where: short stacking energy: -78.462 Base-Backbone interact. energy: -0.105 local terms energy: -100.608263 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -27.565 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: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -141.602518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.602518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.602518 (E_RNA) where: Base-Base interactions energy: -63.382 where: short stacking energy: -38.989 Base-Backbone interact. energy: -1.534 local terms energy: -76.686186 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -5.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -126.834409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.834409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.834409 (E_RNA) where: Base-Base interactions energy: -58.792 where: short stacking energy: -43.355 Base-Backbone interact. energy: -0.549 local terms energy: -67.493053 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -105.076808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.076808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.076808 (E_RNA) where: Base-Base interactions energy: -42.616 where: short stacking energy: -21.027 Base-Backbone interact. energy: -2.436 local terms energy: -60.024530 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: 7.451 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: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -395.006766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.006766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.006766 (E_RNA) where: Base-Base interactions energy: -268.685 where: short stacking energy: -116.977 Base-Backbone interact. energy: -0.290 local terms energy: -126.031413 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -392.312343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.312343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.312343 (E_RNA) where: Base-Base interactions energy: -261.870 where: short stacking energy: -114.633 Base-Backbone interact. energy: -0.504 local terms energy: -129.937592 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -372.100398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.100398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.100398 (E_RNA) where: Base-Base interactions energy: -257.315 where: short stacking energy: -118.818 Base-Backbone interact. energy: -0.010 local terms energy: -114.775470 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -367.315766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.315766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.315766 (E_RNA) where: Base-Base interactions energy: -252.504 where: short stacking energy: -107.798 Base-Backbone interact. energy: -0.053 local terms energy: -114.759556 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -16.631 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: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -332.366797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.366797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.366797 (E_RNA) where: Base-Base interactions energy: -229.396 where: short stacking energy: -96.699 Base-Backbone interact. energy: -0.169 local terms energy: -102.802189 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -21.419 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: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -321.716888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.716888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.716888 (E_RNA) where: Base-Base interactions energy: -203.324 where: short stacking energy: -89.381 Base-Backbone interact. energy: -0.159 local terms energy: -118.233586 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -29.806 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: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -321.793863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.793863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.793863 (E_RNA) where: Base-Base interactions energy: -218.235 where: short stacking energy: -78.267 Base-Backbone interact. energy: -0.292 local terms energy: -103.267071 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -23.395 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: 6 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -120.761406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.761406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.761406 (E_RNA) where: Base-Base interactions energy: -36.237 where: short stacking energy: -33.770 Base-Backbone interact. energy: -1.019 local terms energy: -83.506204 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -2.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -120.711994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.711994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.711994 (E_RNA) where: Base-Base interactions energy: -42.435 where: short stacking energy: -42.023 Base-Backbone interact. energy: 1.128 local terms energy: -79.405750 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -4.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -155.925894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.925894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.925894 (E_RNA) where: Base-Base interactions energy: -78.231 where: short stacking energy: -36.311 Base-Backbone interact. energy: -0.271 local terms energy: -77.424439 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -6.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -386.429374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.429374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.429374 (E_RNA) where: Base-Base interactions energy: -259.363 where: short stacking energy: -116.778 Base-Backbone interact. energy: -0.519 local terms energy: -126.546967 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -387.673861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.673861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.673861 (E_RNA) where: Base-Base interactions energy: -263.018 where: short stacking energy: -113.876 Base-Backbone interact. energy: -0.464 local terms energy: -124.192355 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -377.915198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.915198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.915198 (E_RNA) where: Base-Base interactions energy: -257.896 where: short stacking energy: -119.944 Base-Backbone interact. energy: 0.213 local terms energy: -120.232038 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -365.977917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.977917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.977917 (E_RNA) where: Base-Base interactions energy: -245.864 where: short stacking energy: -113.339 Base-Backbone interact. energy: -0.053 local terms energy: -120.060594 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -318.787696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.787696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.787696 (E_RNA) where: Base-Base interactions energy: -219.146 where: short stacking energy: -89.611 Base-Backbone interact. energy: -0.409 local terms energy: -99.232229 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -24.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -321.369869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.369869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.369869 (E_RNA) where: Base-Base interactions energy: -225.383 where: short stacking energy: -88.378 Base-Backbone interact. energy: -0.011 local terms energy: -95.976295 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -319.212352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.212352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.212352 (E_RNA) where: Base-Base interactions energy: -208.077 where: short stacking energy: -92.403 Base-Backbone interact. energy: -0.093 local terms energy: -111.041870 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -26.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -120.456585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.456585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.456585 (E_RNA) where: Base-Base interactions energy: -58.497 where: short stacking energy: -48.976 Base-Backbone interact. energy: 2.609 local terms energy: -64.568125 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -3.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -143.027905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.027905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.027905 (E_RNA) where: Base-Base interactions energy: -81.314 where: short stacking energy: -35.376 Base-Backbone interact. energy: -0.141 local terms energy: -61.572895 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: 3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -105.610001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.610001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.610001 (E_RNA) where: Base-Base interactions energy: -41.365 where: short stacking energy: -37.947 Base-Backbone interact. energy: -0.771 local terms energy: -63.473714 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -6.326 tors. eta vs tors. theta energy: 2.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -389.393298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.393298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.393298 (E_RNA) where: Base-Base interactions energy: -258.079 where: short stacking energy: -115.469 Base-Backbone interact. energy: -0.009 local terms energy: -131.305633 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -388.639946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.639946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.639946 (E_RNA) where: Base-Base interactions energy: -257.233 where: short stacking energy: -115.495 Base-Backbone interact. energy: -0.161 local terms energy: -131.245551 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -365.752130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.752130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.752130 (E_RNA) where: Base-Base interactions energy: -241.609 where: short stacking energy: -103.058 Base-Backbone interact. energy: -0.125 local terms energy: -124.018575 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -385.358536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.358536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.358536 (E_RNA) where: Base-Base interactions energy: -263.634 where: short stacking energy: -121.046 Base-Backbone interact. energy: -0.168 local terms energy: -121.556956 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -322.117185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.117185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.117185 (E_RNA) where: Base-Base interactions energy: -213.894 where: short stacking energy: -86.454 Base-Backbone interact. energy: -0.251 local terms energy: -107.971422 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -315.208953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.208953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.208953 (E_RNA) where: Base-Base interactions energy: -219.477 where: short stacking energy: -89.660 Base-Backbone interact. energy: -1.298 local terms energy: -94.434380 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -5.086 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -318.444156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.444156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.444156 (E_RNA) where: Base-Base interactions energy: -223.552 where: short stacking energy: -103.485 Base-Backbone interact. energy: -0.009 local terms energy: -94.883397 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -31.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -119.328588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.328588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.328588 (E_RNA) where: Base-Base interactions energy: -43.896 where: short stacking energy: -37.925 Base-Backbone interact. energy: -0.452 local terms energy: -74.980417 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -7.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -144.659472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.659472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.659472 (E_RNA) where: Base-Base interactions energy: -67.296 where: short stacking energy: -34.865 Base-Backbone interact. energy: 1.128 local terms energy: -78.491520 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -11.720 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: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -109.796188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.796188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.796188 (E_RNA) where: Base-Base interactions energy: -40.938 where: short stacking energy: -35.147 Base-Backbone interact. energy: 0.420 local terms energy: -69.278372 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -4.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -394.372328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.372328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.372328 (E_RNA) where: Base-Base interactions energy: -270.797 where: short stacking energy: -128.924 Base-Backbone interact. energy: -0.048 local terms energy: -123.526944 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -395.912234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.912234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.912234 (E_RNA) where: Base-Base interactions energy: -271.047 where: short stacking energy: -119.959 Base-Backbone interact. energy: -1.726 local terms energy: -123.138905 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -372.562668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.562668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.562668 (E_RNA) where: Base-Base interactions energy: -258.899 where: short stacking energy: -110.517 Base-Backbone interact. energy: 1.165 local terms energy: -114.828994 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -372.540250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.540250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.540250 (E_RNA) where: Base-Base interactions energy: -256.723 where: short stacking energy: -116.223 Base-Backbone interact. energy: -0.003 local terms energy: -115.814411 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -19.230 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: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -338.986959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.986959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.986959 (E_RNA) where: Base-Base interactions energy: -235.348 where: short stacking energy: -97.786 Base-Backbone interact. energy: -0.079 local terms energy: -103.559436 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -30.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -317.996793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.996793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.996793 (E_RNA) where: Base-Base interactions energy: -215.539 where: short stacking energy: -90.492 Base-Backbone interact. energy: -1.896 local terms energy: -100.561609 where: bonds (distance) C4'-P energy: -10.680 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -311.368817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.368817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.368817 (E_RNA) where: Base-Base interactions energy: -210.947 where: short stacking energy: -85.048 Base-Backbone interact. energy: 1.796 local terms energy: -102.217821 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -24.281 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: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -123.935847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.935847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.935847 (E_RNA) where: Base-Base interactions energy: -50.878 where: short stacking energy: -27.892 Base-Backbone interact. energy: -0.070 local terms energy: -72.987404 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -10.367 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: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -113.127768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.127768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.127768 (E_RNA) where: Base-Base interactions energy: -48.831 where: short stacking energy: -37.152 Base-Backbone interact. energy: 0.474 local terms energy: -64.770543 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -4.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -104.497862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.497862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.497862 (E_RNA) where: Base-Base interactions energy: -36.069 where: short stacking energy: -25.267 Base-Backbone interact. energy: 2.277 local terms energy: -70.706629 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -14.219 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: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -399.092128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.092128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.092128 (E_RNA) where: Base-Base interactions energy: -273.146 where: short stacking energy: -127.883 Base-Backbone interact. energy: -0.008 local terms energy: -125.938068 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -384.408426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.408426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.408426 (E_RNA) where: Base-Base interactions energy: -259.887 where: short stacking energy: -118.168 Base-Backbone interact. energy: -0.002 local terms energy: -124.519509 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -375.309272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.309272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.309272 (E_RNA) where: Base-Base interactions energy: -250.962 where: short stacking energy: -116.208 Base-Backbone interact. energy: -0.281 local terms energy: -124.066315 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -368.083194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.083194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.083194 (E_RNA) where: Base-Base interactions energy: -252.757 where: short stacking energy: -107.838 Base-Backbone interact. energy: -0.358 local terms energy: -114.968435 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -336.166336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.166336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.166336 (E_RNA) where: Base-Base interactions energy: -228.258 where: short stacking energy: -85.819 Base-Backbone interact. energy: 0.559 local terms energy: -108.467918 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -337.342744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.342744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.342744 (E_RNA) where: Base-Base interactions energy: -221.668 where: short stacking energy: -91.724 Base-Backbone interact. energy: 0.900 local terms energy: -116.574075 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -27.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -283.193625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.193625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.193625 (E_RNA) where: Base-Base interactions energy: -182.351 where: short stacking energy: -73.647 Base-Backbone interact. energy: -0.078 local terms energy: -100.764672 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -18.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -127.446361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.446361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.446361 (E_RNA) where: Base-Base interactions energy: -42.992 where: short stacking energy: -42.227 Base-Backbone interact. energy: -0.161 local terms energy: -84.293711 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -8.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -111.735068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.735068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.735068 (E_RNA) where: Base-Base interactions energy: -35.143 where: short stacking energy: -29.562 Base-Backbone interact. energy: 0.654 local terms energy: -77.245666 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -1.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -113.030098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.030098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.030098 (E_RNA) where: Base-Base interactions energy: -44.607 where: short stacking energy: -38.509 Base-Backbone interact. energy: 0.064 local terms energy: -68.487460 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -4.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -394.521944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.521944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.521944 (E_RNA) where: Base-Base interactions energy: -268.525 where: short stacking energy: -121.017 Base-Backbone interact. energy: -0.070 local terms energy: -125.926731 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -386.333662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.333662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.333662 (E_RNA) where: Base-Base interactions energy: -266.443 where: short stacking energy: -118.152 Base-Backbone interact. energy: -0.054 local terms energy: -119.836370 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -31.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -378.588836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.588836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.588836 (E_RNA) where: Base-Base interactions energy: -254.289 where: short stacking energy: -119.174 Base-Backbone interact. energy: -0.010 local terms energy: -124.289681 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -359.990569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.990569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.990569 (E_RNA) where: Base-Base interactions energy: -245.929 where: short stacking energy: -106.494 Base-Backbone interact. energy: -0.146 local terms energy: -113.915980 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -14.443 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: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -329.421405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.421405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.421405 (E_RNA) where: Base-Base interactions energy: -219.098 where: short stacking energy: -96.253 Base-Backbone interact. energy: -0.064 local terms energy: -110.259371 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -333.783580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.783580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.783580 (E_RNA) where: Base-Base interactions energy: -228.734 where: short stacking energy: -92.925 Base-Backbone interact. energy: -0.258 local terms energy: -104.790968 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -24.770 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: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -271.168620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.168620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.168620 (E_RNA) where: Base-Base interactions energy: -173.803 where: short stacking energy: -80.067 Base-Backbone interact. energy: -0.401 local terms energy: -96.964871 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -22.135 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: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -130.800043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.800043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.800043 (E_RNA) where: Base-Base interactions energy: -52.387 where: short stacking energy: -42.394 Base-Backbone interact. energy: -0.357 local terms energy: -78.056115 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -2.541 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: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -140.563747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.563747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.563747 (E_RNA) where: Base-Base interactions energy: -58.525 where: short stacking energy: -45.210 Base-Backbone interact. energy: 0.893 local terms energy: -82.931988 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -6.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -121.019968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.019968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.019968 (E_RNA) where: Base-Base interactions energy: -42.283 where: short stacking energy: -32.246 Base-Backbone interact. energy: 0.055 local terms energy: -78.791177 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -4.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -385.106528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.106528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.106528 (E_RNA) where: Base-Base interactions energy: -265.977 where: short stacking energy: -110.710 Base-Backbone interact. energy: -0.952 local terms energy: -118.177536 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -31.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -384.147379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.147379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.147379 (E_RNA) where: Base-Base interactions energy: -252.918 where: short stacking energy: -112.926 Base-Backbone interact. energy: -0.499 local terms energy: -130.729824 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -381.393143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.393143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.393143 (E_RNA) where: Base-Base interactions energy: -252.391 where: short stacking energy: -109.733 Base-Backbone interact. energy: -0.688 local terms energy: -128.313546 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -381.017441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.017441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.017441 (E_RNA) where: Base-Base interactions energy: -252.605 where: short stacking energy: -106.484 Base-Backbone interact. energy: -0.661 local terms energy: -127.751639 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -34.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -321.629785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.629785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.629785 (E_RNA) where: Base-Base interactions energy: -221.329 where: short stacking energy: -82.876 Base-Backbone interact. energy: -0.711 local terms energy: -99.589208 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -27.644 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: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -317.881209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.881209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.881209 (E_RNA) where: Base-Base interactions energy: -213.656 where: short stacking energy: -88.435 Base-Backbone interact. energy: -1.291 local terms energy: -102.933458 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -27.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -287.893700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.893700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.893700 (E_RNA) where: Base-Base interactions energy: -192.202 where: short stacking energy: -80.522 Base-Backbone interact. energy: -0.061 local terms energy: -95.631246 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -21.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -133.680669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.680669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.680669 (E_RNA) where: Base-Base interactions energy: -64.777 where: short stacking energy: -41.309 Base-Backbone interact. energy: -0.486 local terms energy: -68.418221 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: 2.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -115.091614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.091614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.091614 (E_RNA) where: Base-Base interactions energy: -50.967 where: short stacking energy: -40.770 Base-Backbone interact. energy: -0.399 local terms energy: -63.725519 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -12.093 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: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -109.240834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.240834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.240834 (E_RNA) where: Base-Base interactions energy: -45.136 where: short stacking energy: -45.236 Base-Backbone interact. energy: -0.801 local terms energy: -63.303770 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: 2.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -393.201351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.201351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.201351 (E_RNA) where: Base-Base interactions energy: -266.367 where: short stacking energy: -120.507 Base-Backbone interact. energy: -0.414 local terms energy: -126.419658 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -20.725 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: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -380.688551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.688551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.688551 (E_RNA) where: Base-Base interactions energy: -261.074 where: short stacking energy: -119.954 Base-Backbone interact. energy: -0.051 local terms energy: -119.563074 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -19.445 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: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -382.208362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.208362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.208362 (E_RNA) where: Base-Base interactions energy: -262.403 where: short stacking energy: -114.863 Base-Backbone interact. energy: -1.752 local terms energy: -118.052754 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -378.650847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.650847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.650847 (E_RNA) where: Base-Base interactions energy: -262.659 where: short stacking energy: -115.912 Base-Backbone interact. energy: 0.036 local terms energy: -116.027824 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -37.257 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: 449 Temperature: 1.100000 Total energy: -346.130222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.130222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.130222 (E_RNA) where: Base-Base interactions energy: -233.569 where: short stacking energy: -91.367 Base-Backbone interact. energy: -0.304 local terms energy: -112.257121 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -28.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -317.003745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.003745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.003745 (E_RNA) where: Base-Base interactions energy: -214.046 where: short stacking energy: -89.713 Base-Backbone interact. energy: -0.166 local terms energy: -102.791292 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -14.933 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: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -314.925084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.925084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.925084 (E_RNA) where: Base-Base interactions energy: -206.748 where: short stacking energy: -89.395 Base-Backbone interact. energy: -0.252 local terms energy: -107.924758 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -129.733243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.733243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.733243 (E_RNA) where: Base-Base interactions energy: -63.403 where: short stacking energy: -54.605 Base-Backbone interact. energy: -0.271 local terms energy: -66.059209 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -1.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -115.644828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.644828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.644828 (E_RNA) where: Base-Base interactions energy: -40.640 where: short stacking energy: -34.430 Base-Backbone interact. energy: -0.149 local terms energy: -74.855554 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: 0.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -115.665110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.665110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.665110 (E_RNA) where: Base-Base interactions energy: -47.539 where: short stacking energy: -41.535 Base-Backbone interact. energy: -0.396 local terms energy: -67.730126 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -11.429 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -4.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -382.223165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.223165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.223165 (E_RNA) where: Base-Base interactions energy: -259.229 where: short stacking energy: -112.297 Base-Backbone interact. energy: -0.027 local terms energy: -122.967366 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -387.555770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.555770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.555770 (E_RNA) where: Base-Base interactions energy: -265.223 where: short stacking energy: -116.541 Base-Backbone interact. energy: -0.031 local terms energy: -122.301646 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -373.877843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.877843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.877843 (E_RNA) where: Base-Base interactions energy: -260.155 where: short stacking energy: -117.414 Base-Backbone interact. energy: -0.042 local terms energy: -113.680756 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -379.359912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.359912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.359912 (E_RNA) where: Base-Base interactions energy: -263.764 where: short stacking energy: -110.064 Base-Backbone interact. energy: -0.597 local terms energy: -114.998768 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -336.298938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.298938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.298938 (E_RNA) where: Base-Base interactions energy: -229.558 where: short stacking energy: -94.283 Base-Backbone interact. energy: 0.586 local terms energy: -107.326647 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -306.032423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.032423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.032423 (E_RNA) where: Base-Base interactions energy: -213.666 where: short stacking energy: -98.561 Base-Backbone interact. energy: -0.501 local terms energy: -91.865533 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -4.799 tors. eta vs tors. theta energy: -25.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -293.864563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.864563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.864563 (E_RNA) where: Base-Base interactions energy: -202.287 where: short stacking energy: -84.759 Base-Backbone interact. energy: -1.306 local terms energy: -90.271286 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -12.247 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -13.859 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: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -128.381497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.381497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.381497 (E_RNA) where: Base-Base interactions energy: -43.149 where: short stacking energy: -43.076 Base-Backbone interact. energy: 0.271 local terms energy: -85.503109 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -2.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -107.262142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.262142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.262142 (E_RNA) where: Base-Base interactions energy: -34.589 where: short stacking energy: -33.355 Base-Backbone interact. energy: -0.568 local terms energy: -72.105408 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -2.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -117.426117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.426117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.426117 (E_RNA) where: Base-Base interactions energy: -44.570 where: short stacking energy: -44.570 Base-Backbone interact. energy: -0.158 local terms energy: -72.698167 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -11.209 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: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -385.713661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.713661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.713661 (E_RNA) where: Base-Base interactions energy: -256.600 where: short stacking energy: -112.660 Base-Backbone interact. energy: 0.005 local terms energy: -129.118732 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -392.518530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.518530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.518530 (E_RNA) where: Base-Base interactions energy: -261.472 where: short stacking energy: -116.539 Base-Backbone interact. energy: 0.198 local terms energy: -131.244261 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -384.055681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.055681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.055681 (E_RNA) where: Base-Base interactions energy: -263.975 where: short stacking energy: -121.844 Base-Backbone interact. energy: -0.356 local terms energy: -119.725415 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -325.625343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.625343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.625343 (E_RNA) where: Base-Base interactions energy: -220.081 where: short stacking energy: -92.376 Base-Backbone interact. energy: -0.209 local terms energy: -105.335614 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -25.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -364.614972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.614972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.614972 (E_RNA) where: Base-Base interactions energy: -235.902 where: short stacking energy: -108.117 Base-Backbone interact. energy: -2.923 local terms energy: -125.790477 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -315.548531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.548531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.548531 (E_RNA) where: Base-Base interactions energy: -212.455 where: short stacking energy: -90.781 Base-Backbone interact. energy: -0.108 local terms energy: -102.985762 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -24.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -299.222264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.222264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.222264 (E_RNA) where: Base-Base interactions energy: -199.931 where: short stacking energy: -78.697 Base-Backbone interact. energy: -0.406 local terms energy: -98.885293 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -22.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -125.949030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.949030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.949030 (E_RNA) where: Base-Base interactions energy: -47.650 where: short stacking energy: -47.650 Base-Backbone interact. energy: -0.092 local terms energy: -78.207337 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -6.319 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: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -105.611563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.611563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.611563 (E_RNA) where: Base-Base interactions energy: -30.504 where: short stacking energy: -30.504 Base-Backbone interact. energy: -0.393 local terms energy: -74.714883 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -0.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -160.186373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.186373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.186373 (E_RNA) where: Base-Base interactions energy: -102.105 where: short stacking energy: -42.668 Base-Backbone interact. energy: -0.419 local terms energy: -57.662502 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -5.327 tors. eta vs tors. theta energy: -3.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -398.598137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.598137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.598137 (E_RNA) where: Base-Base interactions energy: -270.446 where: short stacking energy: -124.132 Base-Backbone interact. energy: -0.002 local terms energy: -128.150260 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -17.007 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: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -393.610756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.610756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.610756 (E_RNA) where: Base-Base interactions energy: -264.799 where: short stacking energy: -125.446 Base-Backbone interact. energy: -0.092 local terms energy: -128.719532 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -38.620 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: 452 Temperature: 1.000000 Total energy: -384.172654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.172654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.172654 (E_RNA) where: Base-Base interactions energy: -256.953 where: short stacking energy: -121.962 Base-Backbone interact. energy: -0.045 local terms energy: -127.174284 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -349.480040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.480040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.480040 (E_RNA) where: Base-Base interactions energy: -238.965 where: short stacking energy: -94.899 Base-Backbone interact. energy: -0.601 local terms energy: -109.914089 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -328.054264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.054264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.054264 (E_RNA) where: Base-Base interactions energy: -222.154 where: short stacking energy: -89.544 Base-Backbone interact. energy: -0.531 local terms energy: -105.368480 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -24.284 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: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -350.650823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.650823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.650823 (E_RNA) where: Base-Base interactions energy: -235.557 where: short stacking energy: -96.192 Base-Backbone interact. energy: -0.357 local terms energy: -114.737008 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -32.849 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: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -303.560959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.560959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.560959 (E_RNA) where: Base-Base interactions energy: -207.151 where: short stacking energy: -71.613 Base-Backbone interact. energy: -0.072 local terms energy: -96.338384 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -111.531060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.531060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.531060 (E_RNA) where: Base-Base interactions energy: -35.428 where: short stacking energy: -27.935 Base-Backbone interact. energy: -0.385 local terms energy: -75.718490 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -1.729 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: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -168.650224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.650224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.650224 (E_RNA) where: Base-Base interactions energy: -90.704 where: short stacking energy: -43.619 Base-Backbone interact. energy: -1.002 local terms energy: -76.943678 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -10.028 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: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -101.961359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.961359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.961359 (E_RNA) where: Base-Base interactions energy: -30.336 where: short stacking energy: -26.545 Base-Backbone interact. energy: -0.842 local terms energy: -70.783170 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -12.813 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: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -384.916706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.916706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.916706 (E_RNA) where: Base-Base interactions energy: -262.390 where: short stacking energy: -114.651 Base-Backbone interact. energy: 0.064 local terms energy: -122.590265 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -36.598 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: 453 Temperature: 0.950000 Total energy: -380.802861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.802861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.802861 (E_RNA) where: Base-Base interactions energy: -255.969 where: short stacking energy: -116.299 Base-Backbone interact. energy: -0.606 local terms energy: -124.228107 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -382.537751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.537751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.537751 (E_RNA) where: Base-Base interactions energy: -262.763 where: short stacking energy: -117.493 Base-Backbone interact. energy: -0.103 local terms energy: -119.671818 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -349.767755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.767755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.767755 (E_RNA) where: Base-Base interactions energy: -238.927 where: short stacking energy: -102.408 Base-Backbone interact. energy: -0.097 local terms energy: -110.743133 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -30.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -335.137075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.137075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.137075 (E_RNA) where: Base-Base interactions energy: -221.067 where: short stacking energy: -93.302 Base-Backbone interact. energy: -0.017 local terms energy: -114.053549 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -21.895 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: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -308.950843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.950843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.950843 (E_RNA) where: Base-Base interactions energy: -214.027 where: short stacking energy: -80.743 Base-Backbone interact. energy: -0.601 local terms energy: -94.323098 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -23.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -294.886471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.886471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.886471 (E_RNA) where: Base-Base interactions energy: -194.870 where: short stacking energy: -88.244 Base-Backbone interact. energy: -0.310 local terms energy: -99.706785 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -24.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -187.752131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.752131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.752131 (E_RNA) where: Base-Base interactions energy: -100.216 where: short stacking energy: -60.215 Base-Backbone interact. energy: -0.248 local terms energy: -87.288524 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -17.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -107.739191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.739191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.739191 (E_RNA) where: Base-Base interactions energy: -41.486 where: short stacking energy: -40.956 Base-Backbone interact. energy: 0.223 local terms energy: -66.475824 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: 0.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -117.285208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.285208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.285208 (E_RNA) where: Base-Base interactions energy: -37.719 where: short stacking energy: -36.043 Base-Backbone interact. energy: -0.545 local terms energy: -79.022066 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -11.377 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: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -378.414613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.414613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.414613 (E_RNA) where: Base-Base interactions energy: -259.210 where: short stacking energy: -113.760 Base-Backbone interact. energy: -0.637 local terms energy: -118.567497 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -32.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -380.191243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.191243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.191243 (E_RNA) where: Base-Base interactions energy: -253.721 where: short stacking energy: -110.675 Base-Backbone interact. energy: -0.987 local terms energy: -125.483756 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -375.212763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.212763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.212763 (E_RNA) where: Base-Base interactions energy: -255.197 where: short stacking energy: -113.790 Base-Backbone interact. energy: -0.413 local terms energy: -119.603131 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -340.807603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.807603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.807603 (E_RNA) where: Base-Base interactions energy: -229.062 where: short stacking energy: -101.796 Base-Backbone interact. energy: 0.259 local terms energy: -112.004505 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -31.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -323.315476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.315476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.315476 (E_RNA) where: Base-Base interactions energy: -219.220 where: short stacking energy: -90.399 Base-Backbone interact. energy: -0.334 local terms energy: -103.761421 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -268.886869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.886869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.886869 (E_RNA) where: Base-Base interactions energy: -176.854 where: short stacking energy: -73.866 Base-Backbone interact. energy: 0.853 local terms energy: -92.886202 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -23.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -314.639895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.639895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.639895 (E_RNA) where: Base-Base interactions energy: -222.466 where: short stacking energy: -100.167 Base-Backbone interact. energy: -0.008 local terms energy: -92.165379 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -22.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -113.429895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.429895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.429895 (E_RNA) where: Base-Base interactions energy: -43.214 where: short stacking energy: -32.977 Base-Backbone interact. energy: -0.443 local terms energy: -69.772183 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -10.631 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: 2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -109.804330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.804330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.804330 (E_RNA) where: Base-Base interactions energy: -45.081 where: short stacking energy: -43.859 Base-Backbone interact. energy: 1.507 local terms energy: -66.230348 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: 1.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -97.352221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.352221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.352221 (E_RNA) where: Base-Base interactions energy: -37.745 where: short stacking energy: -33.322 Base-Backbone interact. energy: -0.385 local terms energy: -59.221659 where: bonds (distance) C4'-P energy: -10.295 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -11.055 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: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -397.620313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.620313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.620313 (E_RNA) where: Base-Base interactions energy: -266.467 where: short stacking energy: -120.718 Base-Backbone interact. energy: -1.217 local terms energy: -129.937250 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -382.154655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.154655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.154655 (E_RNA) where: Base-Base interactions energy: -258.546 where: short stacking energy: -121.899 Base-Backbone interact. energy: -0.382 local terms energy: -123.226619 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -371.134353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.134353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.134353 (E_RNA) where: Base-Base interactions energy: -242.137 where: short stacking energy: -94.914 Base-Backbone interact. energy: -0.363 local terms energy: -128.634442 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -19.644 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: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -333.657566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.657566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.657566 (E_RNA) where: Base-Base interactions energy: -220.050 where: short stacking energy: -88.619 Base-Backbone interact. energy: -0.341 local terms energy: -113.266608 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -311.357852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.357852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.357852 (E_RNA) where: Base-Base interactions energy: -204.636 where: short stacking energy: -84.200 Base-Backbone interact. energy: -0.847 local terms energy: -105.874490 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -303.550041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.550041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.550041 (E_RNA) where: Base-Base interactions energy: -201.541 where: short stacking energy: -83.989 Base-Backbone interact. energy: -0.448 local terms energy: -101.561730 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -282.346087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.346087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.346087 (E_RNA) where: Base-Base interactions energy: -183.988 where: short stacking energy: -76.803 Base-Backbone interact. energy: -0.708 local terms energy: -97.650023 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -21.687 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: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -120.074682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.074682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.074682 (E_RNA) where: Base-Base interactions energy: -50.079 where: short stacking energy: -50.079 Base-Backbone interact. energy: 0.393 local terms energy: -70.388371 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: 0.139 tors. eta vs tors. theta energy: -10.476 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: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -111.640777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.640777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.640777 (E_RNA) where: Base-Base interactions energy: -35.334 where: short stacking energy: -28.102 Base-Backbone interact. energy: -0.677 local terms energy: -75.629086 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -8.347 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -116.320261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.320261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.320261 (E_RNA) where: Base-Base interactions energy: -38.544 where: short stacking energy: -32.784 Base-Backbone interact. energy: -0.330 local terms energy: -77.446666 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -9.287 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: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -385.416816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.416816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.416816 (E_RNA) where: Base-Base interactions energy: -260.210 where: short stacking energy: -110.294 Base-Backbone interact. energy: -0.065 local terms energy: -125.142064 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -32.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -396.672259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.672259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.672259 (E_RNA) where: Base-Base interactions energy: -264.069 where: short stacking energy: -121.965 Base-Backbone interact. energy: -1.058 local terms energy: -131.544836 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -40.627 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: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -373.805174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.805174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.805174 (E_RNA) where: Base-Base interactions energy: -260.719 where: short stacking energy: -115.307 Base-Backbone interact. energy: 1.146 local terms energy: -114.231915 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -337.440118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.440118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.440118 (E_RNA) where: Base-Base interactions energy: -221.089 where: short stacking energy: -90.992 Base-Backbone interact. energy: -0.108 local terms energy: -116.242345 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -332.477031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.477031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.477031 (E_RNA) where: Base-Base interactions energy: -228.727 where: short stacking energy: -102.124 Base-Backbone interact. energy: -0.201 local terms energy: -103.549203 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -13.382 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: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -312.690448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.690448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.690448 (E_RNA) where: Base-Base interactions energy: -206.577 where: short stacking energy: -89.293 Base-Backbone interact. energy: -0.088 local terms energy: -106.025599 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -25.562 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: 456 Temperature: 1.200000 Total energy: -264.818307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.818307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.818307 (E_RNA) where: Base-Base interactions energy: -173.502 where: short stacking energy: -77.123 Base-Backbone interact. energy: 0.789 local terms energy: -92.105719 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -17.174 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: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -127.892936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.892936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.892936 (E_RNA) where: Base-Base interactions energy: -54.871 where: short stacking energy: -42.321 Base-Backbone interact. energy: -0.110 local terms energy: -72.911964 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -1.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -116.441319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.441319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.441319 (E_RNA) where: Base-Base interactions energy: -52.503 where: short stacking energy: -37.707 Base-Backbone interact. energy: -0.695 local terms energy: -63.242430 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: 6.245 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: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -106.025087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.025087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.025087 (E_RNA) where: Base-Base interactions energy: -47.435 where: short stacking energy: -39.516 Base-Backbone interact. energy: -0.382 local terms energy: -58.208067 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -4.707 tors. eta vs tors. theta energy: -3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -386.318610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.318610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.318610 (E_RNA) where: Base-Base interactions energy: -264.049 where: short stacking energy: -116.368 Base-Backbone interact. energy: -0.001 local terms energy: -122.269229 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -382.442191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.442191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.442191 (E_RNA) where: Base-Base interactions energy: -264.324 where: short stacking energy: -115.661 Base-Backbone interact. energy: -0.307 local terms energy: -117.810417 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -384.587945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.587945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.587945 (E_RNA) where: Base-Base interactions energy: -260.023 where: short stacking energy: -115.643 Base-Backbone interact. energy: 0.393 local terms energy: -124.957920 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -338.153717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.153717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.153717 (E_RNA) where: Base-Base interactions energy: -231.619 where: short stacking energy: -99.374 Base-Backbone interact. energy: 0.008 local terms energy: -106.543245 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -16.643 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: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -343.921905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.921905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.921905 (E_RNA) where: Base-Base interactions energy: -225.900 where: short stacking energy: -90.006 Base-Backbone interact. energy: -0.282 local terms energy: -117.740124 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -28.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -312.640587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.640587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.640587 (E_RNA) where: Base-Base interactions energy: -215.828 where: short stacking energy: -99.411 Base-Backbone interact. energy: -0.070 local terms energy: -96.742755 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -23.859 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: 7, replica: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -288.932474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.932474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.932474 (E_RNA) where: Base-Base interactions energy: -189.945 where: short stacking energy: -81.701 Base-Backbone interact. energy: -1.546 local terms energy: -97.441725 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -20.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -108.502709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.502709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.502709 (E_RNA) where: Base-Base interactions energy: -36.148 where: short stacking energy: -31.431 Base-Backbone interact. energy: -0.080 local terms energy: -72.274607 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -14.011 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: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -113.511504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.511504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.511504 (E_RNA) where: Base-Base interactions energy: -34.681 where: short stacking energy: -31.736 Base-Backbone interact. energy: -0.739 local terms energy: -78.091355 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -6.085 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: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -108.586368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.586368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.586368 (E_RNA) where: Base-Base interactions energy: -44.284 where: short stacking energy: -30.051 Base-Backbone interact. energy: -0.346 local terms energy: -63.956533 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: 2.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -389.417884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.417884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.417884 (E_RNA) where: Base-Base interactions energy: -270.343 where: short stacking energy: -122.803 Base-Backbone interact. energy: -0.004 local terms energy: -119.070814 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -380.942001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.942001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.942001 (E_RNA) where: Base-Base interactions energy: -258.288 where: short stacking energy: -116.329 Base-Backbone interact. energy: -0.659 local terms energy: -121.995621 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -382.808515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.808515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.808515 (E_RNA) where: Base-Base interactions energy: -265.710 where: short stacking energy: -121.779 Base-Backbone interact. energy: -0.001 local terms energy: -117.097510 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -346.277525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.277525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.277525 (E_RNA) where: Base-Base interactions energy: -235.762 where: short stacking energy: -102.123 Base-Backbone interact. energy: -0.342 local terms energy: -110.173891 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -26.952 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: 458 Temperature: 1.100000 Total energy: -321.267541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.267541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.267541 (E_RNA) where: Base-Base interactions energy: -221.781 where: short stacking energy: -100.545 Base-Backbone interact. energy: -0.151 local terms energy: -99.336069 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -26.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -324.185481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.185481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.185481 (E_RNA) where: Base-Base interactions energy: -224.807 where: short stacking energy: -92.783 Base-Backbone interact. energy: -0.122 local terms energy: -99.256769 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -277.732148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.732148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.732148 (E_RNA) where: Base-Base interactions energy: -186.337 where: short stacking energy: -77.853 Base-Backbone interact. energy: -0.399 local terms energy: -90.995772 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -16.695 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: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -134.850091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.850091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.850091 (E_RNA) where: Base-Base interactions energy: -64.049 where: short stacking energy: -37.278 Base-Backbone interact. energy: 2.367 local terms energy: -73.168065 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -3.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -180.128832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.128832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.128832 (E_RNA) where: Base-Base interactions energy: -101.127 where: short stacking energy: -55.235 Base-Backbone interact. energy: -0.060 local terms energy: -78.941321 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -9.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -112.805157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.805157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.805157 (E_RNA) where: Base-Base interactions energy: -45.603 where: short stacking energy: -34.034 Base-Backbone interact. energy: -0.284 local terms energy: -66.918759 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: 4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -399.388783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.388783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.388783 (E_RNA) where: Base-Base interactions energy: -267.248 where: short stacking energy: -121.174 Base-Backbone interact. energy: -0.330 local terms energy: -131.810170 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -386.091666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.091666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.091666 (E_RNA) where: Base-Base interactions energy: -252.452 where: short stacking energy: -117.804 Base-Backbone interact. energy: -0.612 local terms energy: -133.027864 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -39.607 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: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -377.185583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.185583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.185583 (E_RNA) where: Base-Base interactions energy: -257.691 where: short stacking energy: -108.189 Base-Backbone interact. energy: -0.031 local terms energy: -119.464351 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -31.026 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: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -338.728925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.728925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.728925 (E_RNA) where: Base-Base interactions energy: -220.715 where: short stacking energy: -100.206 Base-Backbone interact. energy: -0.776 local terms energy: -117.237728 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -322.289954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.289954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.289954 (E_RNA) where: Base-Base interactions energy: -211.793 where: short stacking energy: -78.981 Base-Backbone interact. energy: -0.062 local terms energy: -110.434831 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -24.409 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: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -326.845612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.845612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.845612 (E_RNA) where: Base-Base interactions energy: -224.061 where: short stacking energy: -94.036 Base-Backbone interact. energy: -0.030 local terms energy: -102.755074 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -28.516 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: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -284.195948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.195948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.195948 (E_RNA) where: Base-Base interactions energy: -195.670 where: short stacking energy: -84.739 Base-Backbone interact. energy: -0.253 local terms energy: -88.273472 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -22.321 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: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -189.165379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.165379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.165379 (E_RNA) where: Base-Base interactions energy: -115.792 where: short stacking energy: -54.274 Base-Backbone interact. energy: -0.500 local terms energy: -72.873194 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -5.677 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: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -115.124484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.124484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.124484 (E_RNA) where: Base-Base interactions energy: -41.931 where: short stacking energy: -36.776 Base-Backbone interact. energy: 0.557 local terms energy: -73.749857 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -2.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -115.151011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.151011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.151011 (E_RNA) where: Base-Base interactions energy: -38.410 where: short stacking energy: -36.089 Base-Backbone interact. energy: -0.784 local terms energy: -75.956352 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -3.321 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: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -397.848841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.848841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.848841 (E_RNA) where: Base-Base interactions energy: -270.981 where: short stacking energy: -126.164 Base-Backbone interact. energy: -0.018 local terms energy: -126.849951 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -389.582876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.582876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.582876 (E_RNA) where: Base-Base interactions energy: -268.624 where: short stacking energy: -118.902 Base-Backbone interact. energy: -0.469 local terms energy: -120.490736 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -329.374664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.374664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.374664 (E_RNA) where: Base-Base interactions energy: -217.900 where: short stacking energy: -99.650 Base-Backbone interact. energy: -0.178 local terms energy: -111.296555 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -29.497 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: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -375.707242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.707242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.707242 (E_RNA) where: Base-Base interactions energy: -261.476 where: short stacking energy: -117.717 Base-Backbone interact. energy: 1.135 local terms energy: -115.366155 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -338.963731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.963731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.963731 (E_RNA) where: Base-Base interactions energy: -223.711 where: short stacking energy: -101.848 Base-Backbone interact. energy: -0.059 local terms energy: -115.193465 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -29.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -322.774070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.774070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.774070 (E_RNA) where: Base-Base interactions energy: -219.224 where: short stacking energy: -89.315 Base-Backbone interact. energy: -0.096 local terms energy: -103.454118 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -27.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -294.413000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.413000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.413000 (E_RNA) where: Base-Base interactions energy: -202.597 where: short stacking energy: -78.252 Base-Backbone interact. energy: -1.001 local terms energy: -90.815076 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -123.484225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.484225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.484225 (E_RNA) where: Base-Base interactions energy: -61.704 where: short stacking energy: -40.923 Base-Backbone interact. energy: -0.351 local terms energy: -61.428886 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -1.692 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: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -114.757440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.757440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.757440 (E_RNA) where: Base-Base interactions energy: -46.431 where: short stacking energy: -42.801 Base-Backbone interact. energy: 1.605 local terms energy: -69.931287 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -4.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -111.560695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.560695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.560695 (E_RNA) where: Base-Base interactions energy: -43.858 where: short stacking energy: -37.357 Base-Backbone interact. energy: -0.049 local terms energy: -67.653603 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -5.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -394.313472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.313472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.313472 (E_RNA) where: Base-Base interactions energy: -263.456 where: short stacking energy: -116.138 Base-Backbone interact. energy: -0.591 local terms energy: -130.265881 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -384.367788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.367788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.367788 (E_RNA) where: Base-Base interactions energy: -263.357 where: short stacking energy: -111.631 Base-Backbone interact. energy: -0.000 local terms energy: -121.010507 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -323.380167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.380167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.380167 (E_RNA) where: Base-Base interactions energy: -213.530 where: short stacking energy: -95.445 Base-Backbone interact. energy: -0.657 local terms energy: -109.193331 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -26.999 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: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -384.879649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.879649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.879649 (E_RNA) where: Base-Base interactions energy: -263.077 where: short stacking energy: -122.257 Base-Backbone interact. energy: -0.013 local terms energy: -121.789631 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -32.484 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: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -343.400953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.400953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.400953 (E_RNA) where: Base-Base interactions energy: -237.398 where: short stacking energy: -96.531 Base-Backbone interact. energy: -0.055 local terms energy: -105.947925 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -28.412 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: 461 Temperature: 1.150000 Total energy: -316.389140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.389140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.389140 (E_RNA) where: Base-Base interactions energy: -209.803 where: short stacking energy: -90.659 Base-Backbone interact. energy: -0.594 local terms energy: -105.991923 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -27.337 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: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -305.321958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.321958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.321958 (E_RNA) where: Base-Base interactions energy: -201.588 where: short stacking energy: -86.571 Base-Backbone interact. energy: -0.730 local terms energy: -103.003323 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -117.772946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.772946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.772946 (E_RNA) where: Base-Base interactions energy: -45.354 where: short stacking energy: -42.575 Base-Backbone interact. energy: -1.241 local terms energy: -71.178043 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -0.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -130.282568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.282568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.282568 (E_RNA) where: Base-Base interactions energy: -52.760 where: short stacking energy: -45.325 Base-Backbone interact. energy: -1.045 local terms energy: -76.476816 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -4.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -105.298613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.298613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.298613 (E_RNA) where: Base-Base interactions energy: -41.000 where: short stacking energy: -27.549 Base-Backbone interact. energy: 1.027 local terms energy: -65.326397 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: 0.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -391.290466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.290466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.290466 (E_RNA) where: Base-Base interactions energy: -268.052 where: short stacking energy: -123.451 Base-Backbone interact. energy: -0.025 local terms energy: -123.213634 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -380.076612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.076612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.076612 (E_RNA) where: Base-Base interactions energy: -257.282 where: short stacking energy: -112.688 Base-Backbone interact. energy: -0.280 local terms energy: -122.514544 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -375.401973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.401973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.401973 (E_RNA) where: Base-Base interactions energy: -247.388 where: short stacking energy: -117.517 Base-Backbone interact. energy: -0.645 local terms energy: -127.368943 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -21.455 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: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -324.486386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.486386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.486386 (E_RNA) where: Base-Base interactions energy: -218.734 where: short stacking energy: -99.041 Base-Backbone interact. energy: -0.233 local terms energy: -105.519949 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -27.675 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: 462 Temperature: 1.100000 Total energy: -343.708567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.708567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.708567 (E_RNA) where: Base-Base interactions energy: -237.157 where: short stacking energy: -103.672 Base-Backbone interact. energy: -0.184 local terms energy: -106.367330 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -13.439 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: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -314.133126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.133126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.133126 (E_RNA) where: Base-Base interactions energy: -212.015 where: short stacking energy: -77.316 Base-Backbone interact. energy: -0.415 local terms energy: -101.703299 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -306.240454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.240454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.240454 (E_RNA) where: Base-Base interactions energy: -213.685 where: short stacking energy: -88.529 Base-Backbone interact. energy: -0.760 local terms energy: -91.795369 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -12.171 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -20.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -107.180342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.180342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.180342 (E_RNA) where: Base-Base interactions energy: -42.098 where: short stacking energy: -36.375 Base-Backbone interact. energy: 0.104 local terms energy: -65.186837 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: 2.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -103.252326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.252326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.252326 (E_RNA) where: Base-Base interactions energy: -36.658 where: short stacking energy: -27.250 Base-Backbone interact. energy: -0.258 local terms energy: -66.335942 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -8.693 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: 3.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -108.497094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.497094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.497094 (E_RNA) where: Base-Base interactions energy: -33.527 where: short stacking energy: -21.617 Base-Backbone interact. energy: -1.148 local terms energy: -73.822168 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -1.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -394.559272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.559272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.559272 (E_RNA) where: Base-Base interactions energy: -269.212 where: short stacking energy: -119.679 Base-Backbone interact. energy: -0.598 local terms energy: -124.749093 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -396.183062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.183062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.183062 (E_RNA) where: Base-Base interactions energy: -262.002 where: short stacking energy: -121.992 Base-Backbone interact. energy: -0.001 local terms energy: -134.180502 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -370.301604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.301604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.301604 (E_RNA) where: Base-Base interactions energy: -245.521 where: short stacking energy: -110.916 Base-Backbone interact. energy: -0.002 local terms energy: -124.778418 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -347.167046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.167046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.167046 (E_RNA) where: Base-Base interactions energy: -234.942 where: short stacking energy: -103.391 Base-Backbone interact. energy: -0.339 local terms energy: -111.885667 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -308.601818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.601818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.601818 (E_RNA) where: Base-Base interactions energy: -203.239 where: short stacking energy: -95.267 Base-Backbone interact. energy: -0.029 local terms energy: -105.333314 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -29.290 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: 463 Temperature: 1.150000 Total energy: -328.539274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.539274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.539274 (E_RNA) where: Base-Base interactions energy: -225.966 where: short stacking energy: -90.781 Base-Backbone interact. energy: -1.401 local terms energy: -101.172076 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -301.365764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.365764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.365764 (E_RNA) where: Base-Base interactions energy: -201.426 where: short stacking energy: -88.374 Base-Backbone interact. energy: -0.654 local terms energy: -99.286328 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -20.845 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: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -125.885579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.885579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.885579 (E_RNA) where: Base-Base interactions energy: -57.581 where: short stacking energy: -45.211 Base-Backbone interact. energy: -0.131 local terms energy: -68.173586 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -7.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -121.453729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.453729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.453729 (E_RNA) where: Base-Base interactions energy: -59.066 where: short stacking energy: -28.995 Base-Backbone interact. energy: -1.341 local terms energy: -61.047030 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -11.295 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -9.438 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: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -108.987042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.987042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.987042 (E_RNA) where: Base-Base interactions energy: -37.684 where: short stacking energy: -33.773 Base-Backbone interact. energy: 0.088 local terms energy: -71.390074 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -1.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -397.983668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.983668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.983668 (E_RNA) where: Base-Base interactions energy: -271.632 where: short stacking energy: -120.327 Base-Backbone interact. energy: -0.001 local terms energy: -126.350900 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -387.176914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.176914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.176914 (E_RNA) where: Base-Base interactions energy: -257.124 where: short stacking energy: -118.732 Base-Backbone interact. energy: -0.898 local terms energy: -129.154516 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -353.827463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.827463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.827463 (E_RNA) where: Base-Base interactions energy: -232.786 where: short stacking energy: -98.155 Base-Backbone interact. energy: -0.871 local terms energy: -120.170065 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -18.981 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: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -365.458392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.458392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.458392 (E_RNA) where: Base-Base interactions energy: -254.228 where: short stacking energy: -113.210 Base-Backbone interact. energy: -0.007 local terms energy: -111.223560 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -333.883966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.883966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.883966 (E_RNA) where: Base-Base interactions energy: -223.792 where: short stacking energy: -89.606 Base-Backbone interact. energy: -0.372 local terms energy: -109.719836 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -24.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -324.034653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.034653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.034653 (E_RNA) where: Base-Base interactions energy: -218.773 where: short stacking energy: -105.431 Base-Backbone interact. energy: -0.089 local terms energy: -105.172452 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -31.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -303.754976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.754976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.754976 (E_RNA) where: Base-Base interactions energy: -203.946 where: short stacking energy: -86.810 Base-Backbone interact. energy: -0.335 local terms energy: -99.473467 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -12.867 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: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -128.501649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.501649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.501649 (E_RNA) where: Base-Base interactions energy: -50.975 where: short stacking energy: -50.975 Base-Backbone interact. energy: -0.433 local terms energy: -77.094378 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -14.936 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -6.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -119.743442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.743442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.743442 (E_RNA) where: Base-Base interactions energy: -43.173 where: short stacking energy: -42.585 Base-Backbone interact. energy: -0.114 local terms energy: -76.456878 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -4.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -112.065655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.065655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.065655 (E_RNA) where: Base-Base interactions energy: -40.071 where: short stacking energy: -35.036 Base-Backbone interact. energy: -1.513 local terms energy: -70.481317 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: 0.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -398.193596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.193596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.193596 (E_RNA) where: Base-Base interactions energy: -269.000 where: short stacking energy: -116.309 Base-Backbone interact. energy: 0.038 local terms energy: -129.231020 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -34.709 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: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -376.561157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.561157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.561157 (E_RNA) where: Base-Base interactions energy: -260.600 where: short stacking energy: -104.721 Base-Backbone interact. energy: -0.407 local terms energy: -115.553749 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -353.964231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.964231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.964231 (E_RNA) where: Base-Base interactions energy: -248.073 where: short stacking energy: -106.103 Base-Backbone interact. energy: 0.801 local terms energy: -106.692000 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -30.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -336.514650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.514650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.514650 (E_RNA) where: Base-Base interactions energy: -236.480 where: short stacking energy: -89.123 Base-Backbone interact. energy: -0.156 local terms energy: -99.878648 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -21.147 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: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -370.825470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.825470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.825470 (E_RNA) where: Base-Base interactions energy: -254.747 where: short stacking energy: -113.324 Base-Backbone interact. energy: -0.004 local terms energy: -116.075033 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -15.227 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: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -295.826815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.826815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.826815 (E_RNA) where: Base-Base interactions energy: -197.183 where: short stacking energy: -78.834 Base-Backbone interact. energy: -0.559 local terms energy: -98.084736 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -15.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -311.166287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.166287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.166287 (E_RNA) where: Base-Base interactions energy: -209.816 where: short stacking energy: -93.113 Base-Backbone interact. energy: -0.394 local terms energy: -100.956850 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -27.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -128.797272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.797272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.797272 (E_RNA) where: Base-Base interactions energy: -55.986 where: short stacking energy: -43.492 Base-Backbone interact. energy: -0.445 local terms energy: -72.366734 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -15.734 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: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -111.525011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.525011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.525011 (E_RNA) where: Base-Base interactions energy: -36.505 where: short stacking energy: -33.862 Base-Backbone interact. energy: -0.175 local terms energy: -74.844861 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -7.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -109.142691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.142691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.142691 (E_RNA) where: Base-Base interactions energy: -43.330 where: short stacking energy: -26.498 Base-Backbone interact. energy: -0.444 local terms energy: -65.368980 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: 0.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -390.168700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.168700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.168700 (E_RNA) where: Base-Base interactions energy: -270.403 where: short stacking energy: -113.033 Base-Backbone interact. energy: -0.131 local terms energy: -119.634239 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -15.319 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: 466 Temperature: 0.950000 Total energy: -384.492817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.492817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.492817 (E_RNA) where: Base-Base interactions energy: -264.240 where: short stacking energy: -112.872 Base-Backbone interact. energy: -0.458 local terms energy: -119.795430 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -350.005893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.005893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.005893 (E_RNA) where: Base-Base interactions energy: -234.733 where: short stacking energy: -103.535 Base-Backbone interact. energy: -0.096 local terms energy: -115.176244 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -341.219490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.219490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.219490 (E_RNA) where: Base-Base interactions energy: -237.848 where: short stacking energy: -89.704 Base-Backbone interact. energy: -0.350 local terms energy: -103.021500 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -22.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -358.030894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.030894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.030894 (E_RNA) where: Base-Base interactions energy: -248.502 where: short stacking energy: -108.120 Base-Backbone interact. energy: -0.005 local terms energy: -109.524162 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -318.274719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.274719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.274719 (E_RNA) where: Base-Base interactions energy: -217.084 where: short stacking energy: -87.850 Base-Backbone interact. energy: -0.093 local terms energy: -101.097225 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -312.104506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.104506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.104506 (E_RNA) where: Base-Base interactions energy: -204.922 where: short stacking energy: -99.924 Base-Backbone interact. energy: -0.575 local terms energy: -106.607139 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -30.709 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: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -158.504287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.504287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.504287 (E_RNA) where: Base-Base interactions energy: -82.363 where: short stacking energy: -41.815 Base-Backbone interact. energy: -1.077 local terms energy: -75.064287 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -7.852 tors. eta vs tors. theta energy: -4.820 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: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -117.155687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.155687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.155687 (E_RNA) where: Base-Base interactions energy: -48.425 where: short stacking energy: -36.613 Base-Backbone interact. energy: -0.239 local terms energy: -68.492009 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -2.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -110.583279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.583279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.583279 (E_RNA) where: Base-Base interactions energy: -46.159 where: short stacking energy: -42.536 Base-Backbone interact. energy: -0.275 local terms energy: -64.148414 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: 0.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -388.247058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.247058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.247058 (E_RNA) where: Base-Base interactions energy: -268.861 where: short stacking energy: -115.212 Base-Backbone interact. energy: 0.312 local terms energy: -119.697366 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -379.773619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.773619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.773619 (E_RNA) where: Base-Base interactions energy: -259.023 where: short stacking energy: -113.619 Base-Backbone interact. energy: -0.180 local terms energy: -120.570621 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -364.156275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.156275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.156275 (E_RNA) where: Base-Base interactions energy: -242.382 where: short stacking energy: -106.019 Base-Backbone interact. energy: -0.359 local terms energy: -121.415212 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -33.180 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: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -372.084049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.084049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.084049 (E_RNA) where: Base-Base interactions energy: -262.681 where: short stacking energy: -119.964 Base-Backbone interact. energy: 0.188 local terms energy: -109.590756 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -337.627746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.627746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.627746 (E_RNA) where: Base-Base interactions energy: -236.156 where: short stacking energy: -92.508 Base-Backbone interact. energy: -0.102 local terms energy: -101.370403 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -21.186 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: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -316.692917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.692917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.692917 (E_RNA) where: Base-Base interactions energy: -203.950 where: short stacking energy: -99.148 Base-Backbone interact. energy: -0.319 local terms energy: -112.423541 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -300.870518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.870518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.870518 (E_RNA) where: Base-Base interactions energy: -197.165 where: short stacking energy: -81.154 Base-Backbone interact. energy: -0.104 local terms energy: -103.602209 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -24.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -150.386057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.386057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.386057 (E_RNA) where: Base-Base interactions energy: -73.061 where: short stacking energy: -38.941 Base-Backbone interact. energy: -1.543 local terms energy: -75.781634 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -8.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -133.674766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.674766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.674766 (E_RNA) where: Base-Base interactions energy: -48.463 where: short stacking energy: -45.318 Base-Backbone interact. energy: -0.178 local terms energy: -85.033371 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -12.365 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: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -108.131176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.131176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.131176 (E_RNA) where: Base-Base interactions energy: -41.375 where: short stacking energy: -36.253 Base-Backbone interact. energy: 0.178 local terms energy: -66.934058 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -13.104 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: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -402.080366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.080366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.080366 (E_RNA) where: Base-Base interactions energy: -269.641 where: short stacking energy: -126.864 Base-Backbone interact. energy: -2.715 local terms energy: -129.724853 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -37.151 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: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -385.918252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.918252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.918252 (E_RNA) where: Base-Base interactions energy: -255.098 where: short stacking energy: -116.361 Base-Backbone interact. energy: -0.330 local terms energy: -130.490693 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -375.809700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.809700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.809700 (E_RNA) where: Base-Base interactions energy: -258.446 where: short stacking energy: -115.808 Base-Backbone interact. energy: -0.009 local terms energy: -117.354674 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -341.675261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.675261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.675261 (E_RNA) where: Base-Base interactions energy: -241.305 where: short stacking energy: -93.853 Base-Backbone interact. energy: -0.018 local terms energy: -100.352060 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -29.502 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: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -346.384846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.384846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.384846 (E_RNA) where: Base-Base interactions energy: -234.159 where: short stacking energy: -95.162 Base-Backbone interact. energy: -0.005 local terms energy: -112.220180 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -312.323822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.323822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.323822 (E_RNA) where: Base-Base interactions energy: -205.712 where: short stacking energy: -104.444 Base-Backbone interact. energy: -0.262 local terms energy: -106.350533 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -27.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -312.608568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.608568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.608568 (E_RNA) where: Base-Base interactions energy: -215.571 where: short stacking energy: -83.475 Base-Backbone interact. energy: -0.297 local terms energy: -96.740121 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -22.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -187.409396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.409396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.409396 (E_RNA) where: Base-Base interactions energy: -103.393 where: short stacking energy: -62.772 Base-Backbone interact. energy: -0.333 local terms energy: -83.683528 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -13.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -116.845107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.845107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.845107 (E_RNA) where: Base-Base interactions energy: -47.596 where: short stacking energy: -32.482 Base-Backbone interact. energy: 0.110 local terms energy: -69.358779 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -3.124 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: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -110.881468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.881468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.881468 (E_RNA) where: Base-Base interactions energy: -49.960 where: short stacking energy: -26.489 Base-Backbone interact. energy: -0.175 local terms energy: -60.746301 where: bonds (distance) C4'-P energy: -11.426 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: 4.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -399.104517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.104517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.104517 (E_RNA) where: Base-Base interactions energy: -264.643 where: short stacking energy: -120.832 Base-Backbone interact. energy: -1.482 local terms energy: -132.979856 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -384.768712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.768712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.768712 (E_RNA) where: Base-Base interactions energy: -256.868 where: short stacking energy: -112.285 Base-Backbone interact. energy: -0.003 local terms energy: -127.897867 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -35.062 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: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -381.767420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.767420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.767420 (E_RNA) where: Base-Base interactions energy: -259.454 where: short stacking energy: -120.930 Base-Backbone interact. energy: -0.022 local terms energy: -122.291573 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -349.948808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.948808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.948808 (E_RNA) where: Base-Base interactions energy: -244.593 where: short stacking energy: -94.203 Base-Backbone interact. energy: -0.165 local terms energy: -105.191187 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -24.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -329.690439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.690439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.690439 (E_RNA) where: Base-Base interactions energy: -217.551 where: short stacking energy: -95.442 Base-Backbone interact. energy: -0.618 local terms energy: -111.520852 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -25.441 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: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -316.527998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.527998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.527998 (E_RNA) where: Base-Base interactions energy: -214.497 where: short stacking energy: -90.043 Base-Backbone interact. energy: 0.290 local terms energy: -102.321514 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -321.918845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.918845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.918845 (E_RNA) where: Base-Base interactions energy: -223.146 where: short stacking energy: -94.764 Base-Backbone interact. energy: -0.367 local terms energy: -98.406026 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -27.361 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: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -195.531789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.531789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.531789 (E_RNA) where: Base-Base interactions energy: -101.623 where: short stacking energy: -55.823 Base-Backbone interact. energy: -0.058 local terms energy: -93.850824 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -20.397 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: 469 Temperature: 1.300000 Total energy: -119.384125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.384125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.384125 (E_RNA) where: Base-Base interactions energy: -62.564 where: short stacking energy: -35.040 Base-Backbone interact. energy: -0.505 local terms energy: -56.314753 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -109.619642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.619642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.619642 (E_RNA) where: Base-Base interactions energy: -46.240 where: short stacking energy: -32.201 Base-Backbone interact. energy: 0.769 local terms energy: -64.148241 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -11.043 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -5.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -396.155944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.155944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.155944 (E_RNA) where: Base-Base interactions energy: -271.045 where: short stacking energy: -121.116 Base-Backbone interact. energy: -0.002 local terms energy: -125.108085 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -18.704 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: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -390.093234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.093234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.093234 (E_RNA) where: Base-Base interactions energy: -263.349 where: short stacking energy: -117.111 Base-Backbone interact. energy: -0.862 local terms energy: -125.881835 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -355.157179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.157179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.157179 (E_RNA) where: Base-Base interactions energy: -243.491 where: short stacking energy: -104.708 Base-Backbone interact. energy: -0.103 local terms energy: -111.563091 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -29.351 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: 470 Temperature: 1.050000 Total energy: -374.106994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.106994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.106994 (E_RNA) where: Base-Base interactions energy: -251.514 where: short stacking energy: -115.145 Base-Backbone interact. energy: -0.033 local terms energy: -122.560224 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -336.559306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.559306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.559306 (E_RNA) where: Base-Base interactions energy: -230.511 where: short stacking energy: -92.927 Base-Backbone interact. energy: -1.028 local terms energy: -105.019453 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -22.580 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: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -322.356090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.356090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.356090 (E_RNA) where: Base-Base interactions energy: -220.337 where: short stacking energy: -79.030 Base-Backbone interact. energy: -0.886 local terms energy: -101.132772 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -21.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -343.370517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.370517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.370517 (E_RNA) where: Base-Base interactions energy: -232.910 where: short stacking energy: -103.498 Base-Backbone interact. energy: -0.243 local terms energy: -110.217904 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -193.261646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.261646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.261646 (E_RNA) where: Base-Base interactions energy: -108.405 where: short stacking energy: -49.109 Base-Backbone interact. energy: -1.801 local terms energy: -83.055234 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -18.020 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: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -108.165193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.165193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.165193 (E_RNA) where: Base-Base interactions energy: -49.492 where: short stacking energy: -43.621 Base-Backbone interact. energy: -0.369 local terms energy: -58.303837 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -1.832 tors. eta vs tors. theta energy: 1.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -103.432836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.432836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.432836 (E_RNA) where: Base-Base interactions energy: -39.332 where: short stacking energy: -35.965 Base-Backbone interact. energy: -0.716 local terms energy: -63.385215 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -12.264 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -4.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -391.949817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.949817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.949817 (E_RNA) where: Base-Base interactions energy: -265.930 where: short stacking energy: -121.404 Base-Backbone interact. energy: -0.186 local terms energy: -125.834228 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -387.359075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.359075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.359075 (E_RNA) where: Base-Base interactions energy: -258.581 where: short stacking energy: -117.374 Base-Backbone interact. energy: -1.447 local terms energy: -127.330865 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -357.272190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.272190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.272190 (E_RNA) where: Base-Base interactions energy: -241.250 where: short stacking energy: -99.609 Base-Backbone interact. energy: -1.043 local terms energy: -114.978249 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -28.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -366.050674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.050674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.050674 (E_RNA) where: Base-Base interactions energy: -254.746 where: short stacking energy: -108.069 Base-Backbone interact. energy: -0.754 local terms energy: -110.551117 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -29.349 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: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -326.212638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.212638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.212638 (E_RNA) where: Base-Base interactions energy: -219.783 where: short stacking energy: -95.119 Base-Backbone interact. energy: -0.054 local terms energy: -106.375981 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -343.212587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.212587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.212587 (E_RNA) where: Base-Base interactions energy: -250.391 where: short stacking energy: -106.176 Base-Backbone interact. energy: -0.173 local terms energy: -92.647963 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -29.748 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: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -295.154702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.154702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.154702 (E_RNA) where: Base-Base interactions energy: -197.144 where: short stacking energy: -79.722 Base-Backbone interact. energy: -0.734 local terms energy: -97.276659 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -28.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -179.654891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.654891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.654891 (E_RNA) where: Base-Base interactions energy: -100.560 where: short stacking energy: -51.763 Base-Backbone interact. energy: -0.345 local terms energy: -78.750517 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -9.523 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: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -119.683140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.683140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.683140 (E_RNA) where: Base-Base interactions energy: -41.784 where: short stacking energy: -37.834 Base-Backbone interact. energy: -0.208 local terms energy: -77.691176 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -112.481211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.481211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.481211 (E_RNA) where: Base-Base interactions energy: -41.406 where: short stacking energy: -30.230 Base-Backbone interact. energy: -0.916 local terms energy: -70.159357 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: 3.791 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: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -394.160839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.160839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.160839 (E_RNA) where: Base-Base interactions energy: -272.223 where: short stacking energy: -125.844 Base-Backbone interact. energy: -0.004 local terms energy: -121.934342 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -385.804724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.804724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.804724 (E_RNA) where: Base-Base interactions energy: -255.792 where: short stacking energy: -114.694 Base-Backbone interact. energy: -0.003 local terms energy: -130.009680 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -390.247413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.247413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.247413 (E_RNA) where: Base-Base interactions energy: -265.291 where: short stacking energy: -116.885 Base-Backbone interact. energy: -0.583 local terms energy: -124.373889 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -334.915309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.915309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.915309 (E_RNA) where: Base-Base interactions energy: -223.909 where: short stacking energy: -90.061 Base-Backbone interact. energy: -0.631 local terms energy: -110.376019 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -340.357783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.357783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.357783 (E_RNA) where: Base-Base interactions energy: -223.626 where: short stacking energy: -90.804 Base-Backbone interact. energy: -0.802 local terms energy: -115.929600 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -29.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -351.414529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.414529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.414529 (E_RNA) where: Base-Base interactions energy: -244.274 where: short stacking energy: -104.878 Base-Backbone interact. energy: -0.111 local terms energy: -107.029904 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -13.214 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: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -278.330968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.330968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.330968 (E_RNA) where: Base-Base interactions energy: -181.578 where: short stacking energy: -86.548 Base-Backbone interact. energy: -0.173 local terms energy: -96.580114 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -26.600 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: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -186.261146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.261146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.261146 (E_RNA) where: Base-Base interactions energy: -104.621 where: short stacking energy: -57.649 Base-Backbone interact. energy: -0.184 local terms energy: -81.455737 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -11.154 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: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -121.916227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.916227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.916227 (E_RNA) where: Base-Base interactions energy: -55.791 where: short stacking energy: -44.346 Base-Backbone interact. energy: -0.154 local terms energy: -65.971135 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -3.253 tors. eta vs tors. theta energy: -11.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -122.961179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.961179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.961179 (E_RNA) where: Base-Base interactions energy: -51.956 where: short stacking energy: -40.872 Base-Backbone interact. energy: -0.489 local terms energy: -70.516437 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -1.220 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: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -387.795181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.795181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.795181 (E_RNA) where: Base-Base interactions energy: -266.385 where: short stacking energy: -124.502 Base-Backbone interact. energy: -0.216 local terms energy: -121.194255 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -388.028703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.028703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.028703 (E_RNA) where: Base-Base interactions energy: -266.397 where: short stacking energy: -122.982 Base-Backbone interact. energy: -0.008 local terms energy: -121.623777 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -373.738202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.738202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.738202 (E_RNA) where: Base-Base interactions energy: -249.742 where: short stacking energy: -108.501 Base-Backbone interact. energy: -0.583 local terms energy: -123.412984 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -342.481782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.481782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.481782 (E_RNA) where: Base-Base interactions energy: -234.504 where: short stacking energy: -96.140 Base-Backbone interact. energy: -0.763 local terms energy: -107.214499 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -336.837002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.837002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.837002 (E_RNA) where: Base-Base interactions energy: -225.914 where: short stacking energy: -85.838 Base-Backbone interact. energy: 0.246 local terms energy: -111.169551 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -345.458602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.458602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.458602 (E_RNA) where: Base-Base interactions energy: -240.917 where: short stacking energy: -112.965 Base-Backbone interact. energy: -0.215 local terms energy: -104.326235 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -261.062661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.062661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.062661 (E_RNA) where: Base-Base interactions energy: -173.595 where: short stacking energy: -69.453 Base-Backbone interact. energy: -1.731 local terms energy: -85.736649 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -14.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -160.979745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.979745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.979745 (E_RNA) where: Base-Base interactions energy: -93.481 where: short stacking energy: -46.173 Base-Backbone interact. energy: -0.166 local terms energy: -67.332832 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -4.566 tors. eta vs tors. theta energy: -5.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -112.310763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.310763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.310763 (E_RNA) where: Base-Base interactions energy: -43.178 where: short stacking energy: -39.310 Base-Backbone interact. energy: -0.519 local terms energy: -68.613988 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -1.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -101.714621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.714621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.714621 (E_RNA) where: Base-Base interactions energy: -34.773 where: short stacking energy: -29.330 Base-Backbone interact. energy: -0.781 local terms energy: -66.160585 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: 0.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -396.152170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.152170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.152170 (E_RNA) where: Base-Base interactions energy: -270.934 where: short stacking energy: -114.450 Base-Backbone interact. energy: -0.007 local terms energy: -125.212067 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -18.273 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: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -384.791525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.791525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.791525 (E_RNA) where: Base-Base interactions energy: -269.856 where: short stacking energy: -116.859 Base-Backbone interact. energy: -1.089 local terms energy: -113.846487 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -373.673199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.673199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.673199 (E_RNA) where: Base-Base interactions energy: -252.152 where: short stacking energy: -115.992 Base-Backbone interact. energy: -0.384 local terms energy: -121.137513 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -344.110247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.110247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.110247 (E_RNA) where: Base-Base interactions energy: -234.581 where: short stacking energy: -94.012 Base-Backbone interact. energy: -0.016 local terms energy: -109.513198 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -364.032144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.032144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.032144 (E_RNA) where: Base-Base interactions energy: -249.153 where: short stacking energy: -105.851 Base-Backbone interact. energy: -1.240 local terms energy: -113.639282 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -14.905 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: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -337.614462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.614462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.614462 (E_RNA) where: Base-Base interactions energy: -227.672 where: short stacking energy: -99.843 Base-Backbone interact. energy: -0.030 local terms energy: -109.912496 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -29.180 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: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -266.398468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.398468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.398468 (E_RNA) where: Base-Base interactions energy: -176.347 where: short stacking energy: -75.250 Base-Backbone interact. energy: 0.078 local terms energy: -90.129590 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -9.920 tors. eta vs tors. theta energy: -16.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -126.611925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.611925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.611925 (E_RNA) where: Base-Base interactions energy: -41.742 where: short stacking energy: -38.567 Base-Backbone interact. energy: -1.636 local terms energy: -83.234313 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -5.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -119.461658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.461658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.461658 (E_RNA) where: Base-Base interactions energy: -44.709 where: short stacking energy: -37.743 Base-Backbone interact. energy: 2.731 local terms energy: -77.484065 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -11.545 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -9.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -116.736761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.736761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.736761 (E_RNA) where: Base-Base interactions energy: -37.243 where: short stacking energy: -33.830 Base-Backbone interact. energy: 0.745 local terms energy: -80.238740 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -8.338 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: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -390.705860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.705860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.705860 (E_RNA) where: Base-Base interactions energy: -267.247 where: short stacking energy: -125.971 Base-Backbone interact. energy: -0.007 local terms energy: -123.452031 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -385.896245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.896245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.896245 (E_RNA) where: Base-Base interactions energy: -261.578 where: short stacking energy: -119.702 Base-Backbone interact. energy: -0.776 local terms energy: -123.542475 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -365.125556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.125556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.125556 (E_RNA) where: Base-Base interactions energy: -243.431 where: short stacking energy: -108.995 Base-Backbone interact. energy: -0.003 local terms energy: -121.691964 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -366.632704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.632704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.632704 (E_RNA) where: Base-Base interactions energy: -244.083 where: short stacking energy: -111.235 Base-Backbone interact. energy: -0.589 local terms energy: -121.961404 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -343.292959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.292959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.292959 (E_RNA) where: Base-Base interactions energy: -235.353 where: short stacking energy: -94.141 Base-Backbone interact. energy: -0.028 local terms energy: -107.911776 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -29.806 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: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -330.173991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.173991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.173991 (E_RNA) where: Base-Base interactions energy: -215.737 where: short stacking energy: -97.510 Base-Backbone interact. energy: -0.247 local terms energy: -114.189693 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -33.626 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: 475 Temperature: 1.200000 Total energy: -240.487629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.487629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.487629 (E_RNA) where: Base-Base interactions energy: -146.166 where: short stacking energy: -75.725 Base-Backbone interact. energy: -0.100 local terms energy: -94.221282 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -21.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -129.140364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.140364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.140364 (E_RNA) where: Base-Base interactions energy: -40.229 where: short stacking energy: -36.462 Base-Backbone interact. energy: -0.564 local terms energy: -88.347371 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -8.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -111.988383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.988383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.988383 (E_RNA) where: Base-Base interactions energy: -30.448 where: short stacking energy: -24.004 Base-Backbone interact. energy: -1.474 local terms energy: -80.067325 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -2.855 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: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -112.552423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.552423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.552423 (E_RNA) where: Base-Base interactions energy: -46.517 where: short stacking energy: -31.213 Base-Backbone interact. energy: -0.165 local terms energy: -65.869925 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: 0.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -396.998167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.998167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.998167 (E_RNA) where: Base-Base interactions energy: -269.297 where: short stacking energy: -127.531 Base-Backbone interact. energy: 1.937 local terms energy: -129.638462 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -385.646001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.646001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.646001 (E_RNA) where: Base-Base interactions energy: -261.607 where: short stacking energy: -120.327 Base-Backbone interact. energy: -0.446 local terms energy: -123.592824 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -385.602524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.602524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.602524 (E_RNA) where: Base-Base interactions energy: -269.738 where: short stacking energy: -112.760 Base-Backbone interact. energy: -0.031 local terms energy: -115.834215 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -364.688008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.688008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.688008 (E_RNA) where: Base-Base interactions energy: -252.604 where: short stacking energy: -107.703 Base-Backbone interact. energy: 0.595 local terms energy: -112.679060 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -339.183241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.183241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.183241 (E_RNA) where: Base-Base interactions energy: -234.273 where: short stacking energy: -101.769 Base-Backbone interact. energy: -0.270 local terms energy: -104.640415 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -27.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -313.938472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.938472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.938472 (E_RNA) where: Base-Base interactions energy: -224.612 where: short stacking energy: -81.941 Base-Backbone interact. energy: 0.704 local terms energy: -90.030351 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -22.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -243.038820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.038820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.038820 (E_RNA) where: Base-Base interactions energy: -150.884 where: short stacking energy: -68.242 Base-Backbone interact. energy: -0.637 local terms energy: -91.517347 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -17.689 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: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -125.273553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.273553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.273553 (E_RNA) where: Base-Base interactions energy: -47.582 where: short stacking energy: -39.219 Base-Backbone interact. energy: -0.184 local terms energy: -77.507767 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -7.927 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: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -109.709475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.709475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.709475 (E_RNA) where: Base-Base interactions energy: -42.880 where: short stacking energy: -41.487 Base-Backbone interact. energy: -0.314 local terms energy: -66.515544 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: 2.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -108.138834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.138834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.138834 (E_RNA) where: Base-Base interactions energy: -34.268 where: short stacking energy: -29.379 Base-Backbone interact. energy: 0.114 local terms energy: -73.985755 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -0.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -394.560436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.560436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.560436 (E_RNA) where: Base-Base interactions energy: -270.788 where: short stacking energy: -120.130 Base-Backbone interact. energy: -0.017 local terms energy: -123.756239 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -383.081987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.081987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.081987 (E_RNA) where: Base-Base interactions energy: -262.421 where: short stacking energy: -122.210 Base-Backbone interact. energy: -0.442 local terms energy: -120.218717 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -18.101 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: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -368.103488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.103488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.103488 (E_RNA) where: Base-Base interactions energy: -248.108 where: short stacking energy: -109.968 Base-Backbone interact. energy: -0.022 local terms energy: -119.973910 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -33.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -352.620273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.620273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.620273 (E_RNA) where: Base-Base interactions energy: -242.048 where: short stacking energy: -102.981 Base-Backbone interact. energy: -0.016 local terms energy: -110.556094 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -335.994809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.994809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.994809 (E_RNA) where: Base-Base interactions energy: -224.150 where: short stacking energy: -99.792 Base-Backbone interact. energy: -0.056 local terms energy: -111.789028 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -28.458 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: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -319.426513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.426513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.426513 (E_RNA) where: Base-Base interactions energy: -217.545 where: short stacking energy: -85.031 Base-Backbone interact. energy: -0.100 local terms energy: -101.781331 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -28.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -238.372004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.372004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.372004 (E_RNA) where: Base-Base interactions energy: -166.501 where: short stacking energy: -60.578 Base-Backbone interact. energy: 1.324 local terms energy: -73.194652 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -11.397 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -7.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -146.306221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.306221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.306221 (E_RNA) where: Base-Base interactions energy: -58.140 where: short stacking energy: -54.253 Base-Backbone interact. energy: -0.279 local terms energy: -87.887218 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -11.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -134.355409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.355409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.355409 (E_RNA) where: Base-Base interactions energy: -58.042 where: short stacking energy: -43.204 Base-Backbone interact. energy: 2.350 local terms energy: -78.663898 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -4.796 tors. eta vs tors. theta energy: -7.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -115.514621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.514621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.514621 (E_RNA) where: Base-Base interactions energy: -44.606 where: short stacking energy: -37.136 Base-Backbone interact. energy: 1.202 local terms energy: -72.111420 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -1.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -380.464704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.464704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.464704 (E_RNA) where: Base-Base interactions energy: -253.128 where: short stacking energy: -119.192 Base-Backbone interact. energy: -0.668 local terms energy: -126.669460 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -388.555176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.555176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.555176 (E_RNA) where: Base-Base interactions energy: -260.671 where: short stacking energy: -120.574 Base-Backbone interact. energy: -0.001 local terms energy: -127.883491 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -381.163068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.163068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.163068 (E_RNA) where: Base-Base interactions energy: -253.296 where: short stacking energy: -125.001 Base-Backbone interact. energy: -0.592 local terms energy: -127.274545 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -363.962820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.962820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.962820 (E_RNA) where: Base-Base interactions energy: -251.629 where: short stacking energy: -111.356 Base-Backbone interact. energy: -0.414 local terms energy: -111.919910 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -338.434059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.434059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.434059 (E_RNA) where: Base-Base interactions energy: -225.665 where: short stacking energy: -96.951 Base-Backbone interact. energy: -0.014 local terms energy: -112.754738 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -30.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -329.683294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.683294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.683294 (E_RNA) where: Base-Base interactions energy: -227.527 where: short stacking energy: -94.729 Base-Backbone interact. energy: -0.399 local terms energy: -101.757851 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -11.069 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -29.386 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: 478 Temperature: 1.200000 Total energy: -253.762488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.762488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.762488 (E_RNA) where: Base-Base interactions energy: -162.788 where: short stacking energy: -71.410 Base-Backbone interact. energy: -0.123 local terms energy: -90.851783 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -19.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -121.676164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.676164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.676164 (E_RNA) where: Base-Base interactions energy: -49.592 where: short stacking energy: -33.970 Base-Backbone interact. energy: 1.051 local terms energy: -73.134614 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -10.829 flat angles P-C4'-P energy: -13.524 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: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -136.237269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.237269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.237269 (E_RNA) where: Base-Base interactions energy: -68.750 where: short stacking energy: -37.059 Base-Backbone interact. energy: 1.358 local terms energy: -68.845298 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -5.663 tors. eta vs tors. theta energy: -1.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -102.782980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.782980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.782980 (E_RNA) where: Base-Base interactions energy: -40.340 where: short stacking energy: -35.108 Base-Backbone interact. energy: 0.047 local terms energy: -62.489491 where: bonds (distance) C4'-P energy: -11.255 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -7.341 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: 479 Temperature: 0.900000 Total energy: -398.932025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.932025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.932025 (E_RNA) where: Base-Base interactions energy: -274.177 where: short stacking energy: -124.000 Base-Backbone interact. energy: -1.245 local terms energy: -123.510480 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -387.918003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.918003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.918003 (E_RNA) where: Base-Base interactions energy: -259.179 where: short stacking energy: -113.815 Base-Backbone interact. energy: -0.025 local terms energy: -128.714487 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -378.862710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.862710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.862710 (E_RNA) where: Base-Base interactions energy: -263.507 where: short stacking energy: -112.671 Base-Backbone interact. energy: -0.014 local terms energy: -115.340951 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -34.564 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: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -358.560962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.560962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.560962 (E_RNA) where: Base-Base interactions energy: -254.116 where: short stacking energy: -114.867 Base-Backbone interact. energy: -0.284 local terms energy: -104.161417 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -14.818 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: 5, replica: 5 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -322.605261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.605261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.605261 (E_RNA) where: Base-Base interactions energy: -219.655 where: short stacking energy: -96.636 Base-Backbone interact. energy: -0.424 local terms energy: -102.525674 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -314.454721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.454721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.454721 (E_RNA) where: Base-Base interactions energy: -216.174 where: short stacking energy: -84.930 Base-Backbone interact. energy: -0.387 local terms energy: -97.894097 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -24.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -240.799118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.799118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.799118 (E_RNA) where: Base-Base interactions energy: -156.854 where: short stacking energy: -81.451 Base-Backbone interact. energy: -0.123 local terms energy: -83.821957 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -3.410 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -121.293519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.293519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.293519 (E_RNA) where: Base-Base interactions energy: -43.717 where: short stacking energy: -26.321 Base-Backbone interact. energy: -1.197 local terms energy: -76.379967 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: 1.986 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: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -107.106630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.106630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.106630 (E_RNA) where: Base-Base interactions energy: -41.948 where: short stacking energy: -41.220 Base-Backbone interact. energy: -0.302 local terms energy: -64.857343 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -7.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -105.709594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.709594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.709594 (E_RNA) where: Base-Base interactions energy: -48.016 where: short stacking energy: -36.791 Base-Backbone interact. energy: -0.165 local terms energy: -57.527763 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -11.287 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -1.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -397.268800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.268800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.268800 (E_RNA) where: Base-Base interactions energy: -274.615 where: short stacking energy: -124.738 Base-Backbone interact. energy: -0.011 local terms energy: -122.642399 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -388.676624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.676624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.676624 (E_RNA) where: Base-Base interactions energy: -261.543 where: short stacking energy: -122.281 Base-Backbone interact. energy: -0.409 local terms energy: -126.724469 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -39.818 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: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -377.107202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.107202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.107202 (E_RNA) where: Base-Base interactions energy: -256.115 where: short stacking energy: -116.954 Base-Backbone interact. energy: -0.031 local terms energy: -120.961272 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -374.433046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.433046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.433046 (E_RNA) where: Base-Base interactions energy: -254.853 where: short stacking energy: -113.081 Base-Backbone interact. energy: -0.412 local terms energy: -119.167598 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -317.881309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.881309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.881309 (E_RNA) where: Base-Base interactions energy: -219.916 where: short stacking energy: -82.398 Base-Backbone interact. energy: -0.707 local terms energy: -97.258212 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -318.492154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.492154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.492154 (E_RNA) where: Base-Base interactions energy: -215.922 where: short stacking energy: -95.606 Base-Backbone interact. energy: -0.473 local terms energy: -102.097376 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -226.704779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.704779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.704779 (E_RNA) where: Base-Base interactions energy: -134.962 where: short stacking energy: -71.223 Base-Backbone interact. energy: -0.865 local terms energy: -90.877398 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -140.282399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.282399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.282399 (E_RNA) where: Base-Base interactions energy: -66.455 where: short stacking energy: -41.370 Base-Backbone interact. energy: -0.179 local terms energy: -73.648293 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -3.051 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: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -106.815682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.815682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.815682 (E_RNA) where: Base-Base interactions energy: -42.517 where: short stacking energy: -35.456 Base-Backbone interact. energy: -0.548 local terms energy: -63.750932 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -3.239 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: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -109.434657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.434657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.434657 (E_RNA) where: Base-Base interactions energy: -39.637 where: short stacking energy: -29.766 Base-Backbone interact. energy: -1.034 local terms energy: -68.763909 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: 2.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -403.923741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.923741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.923741 (E_RNA) where: Base-Base interactions energy: -275.573 where: short stacking energy: -129.541 Base-Backbone interact. energy: -0.001 local terms energy: -128.350124 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -384.188165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.188165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.188165 (E_RNA) where: Base-Base interactions energy: -266.010 where: short stacking energy: -115.960 Base-Backbone interact. energy: -0.006 local terms energy: -118.172572 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -31.189 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: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -384.116146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.116146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.116146 (E_RNA) where: Base-Base interactions energy: -257.965 where: short stacking energy: -118.477 Base-Backbone interact. energy: -0.015 local terms energy: -126.136508 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -336.299811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.299811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.299811 (E_RNA) where: Base-Base interactions energy: -227.341 where: short stacking energy: -99.602 Base-Backbone interact. energy: -0.225 local terms energy: -108.734175 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -28.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -357.166835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.166835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.166835 (E_RNA) where: Base-Base interactions energy: -256.452 where: short stacking energy: -109.290 Base-Backbone interact. energy: -0.224 local terms energy: -100.491426 where: bonds (distance) C4'-P energy: -9.780 bonds (distance) P-C4' energy: -14.131 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -315.523192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.523192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.523192 (E_RNA) where: Base-Base interactions energy: -204.632 where: short stacking energy: -88.012 Base-Backbone interact. energy: -0.470 local terms energy: -110.420916 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -26.872 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: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -232.733323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.733323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.733323 (E_RNA) where: Base-Base interactions energy: -138.779 where: short stacking energy: -60.277 Base-Backbone interact. energy: -2.814 local terms energy: -91.140153 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -16.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -122.901206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.901206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.901206 (E_RNA) where: Base-Base interactions energy: -59.859 where: short stacking energy: -51.394 Base-Backbone interact. energy: -0.116 local terms energy: -62.926064 where: bonds (distance) C4'-P energy: -8.695 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -4.659 tors. eta vs tors. theta energy: -6.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -112.898709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.898709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.898709 (E_RNA) where: Base-Base interactions energy: -44.159 where: short stacking energy: -40.587 Base-Backbone interact. energy: -0.088 local terms energy: -68.651775 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -1.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -113.324686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.324686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.324686 (E_RNA) where: Base-Base interactions energy: -44.647 where: short stacking energy: -44.292 Base-Backbone interact. energy: -0.171 local terms energy: -68.507005 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -10.574 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -8.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -400.497166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.497166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.497166 (E_RNA) where: Base-Base interactions energy: -278.282 where: short stacking energy: -123.144 Base-Backbone interact. energy: -0.007 local terms energy: -122.207944 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -396.237096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.237096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.237096 (E_RNA) where: Base-Base interactions energy: -271.258 where: short stacking energy: -123.393 Base-Backbone interact. energy: -0.860 local terms energy: -124.119293 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -18.904 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: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -379.953515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.953515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.953515 (E_RNA) where: Base-Base interactions energy: -263.601 where: short stacking energy: -111.750 Base-Backbone interact. energy: 0.552 local terms energy: -116.905307 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -328.981376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.981376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.981376 (E_RNA) where: Base-Base interactions energy: -225.474 where: short stacking energy: -93.749 Base-Backbone interact. energy: -0.999 local terms energy: -102.508203 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -14.782 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: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -350.243341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.243341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.243341 (E_RNA) where: Base-Base interactions energy: -236.822 where: short stacking energy: -103.481 Base-Backbone interact. energy: -0.263 local terms energy: -113.157786 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -321.506504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.506504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.506504 (E_RNA) where: Base-Base interactions energy: -216.044 where: short stacking energy: -92.550 Base-Backbone interact. energy: -0.827 local terms energy: -104.635253 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -23.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -265.162520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.162520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.162520 (E_RNA) where: Base-Base interactions energy: -163.938 where: short stacking energy: -79.438 Base-Backbone interact. energy: -0.009 local terms energy: -101.215516 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -21.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -125.888458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.888458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.888458 (E_RNA) where: Base-Base interactions energy: -43.542 where: short stacking energy: -38.024 Base-Backbone interact. energy: 1.586 local terms energy: -83.932909 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -2.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -105.140496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.140496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.140496 (E_RNA) where: Base-Base interactions energy: -27.866 where: short stacking energy: -18.278 Base-Backbone interact. energy: -0.173 local terms energy: -77.100790 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -113.521509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.521509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.521509 (E_RNA) where: Base-Base interactions energy: -35.930 where: short stacking energy: -33.148 Base-Backbone interact. energy: 0.025 local terms energy: -77.616264 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -8.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -396.791264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.791264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.791264 (E_RNA) where: Base-Base interactions energy: -275.843 where: short stacking energy: -119.194 Base-Backbone interact. energy: -0.083 local terms energy: -120.864506 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -378.800793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.800793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.800793 (E_RNA) where: Base-Base interactions energy: -249.160 where: short stacking energy: -101.381 Base-Backbone interact. energy: 0.128 local terms energy: -129.768713 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -15.455 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: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -385.802257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.802257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.802257 (E_RNA) where: Base-Base interactions energy: -266.722 where: short stacking energy: -114.825 Base-Backbone interact. energy: 0.286 local terms energy: -119.366495 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -18.200 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: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -362.699391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.699391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.699391 (E_RNA) where: Base-Base interactions energy: -246.543 where: short stacking energy: -114.867 Base-Backbone interact. energy: -0.037 local terms energy: -116.119135 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -348.331392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.331392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.331392 (E_RNA) where: Base-Base interactions energy: -233.600 where: short stacking energy: -102.624 Base-Backbone interact. energy: -0.019 local terms energy: -114.712455 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -11.182 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: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -325.113280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.113280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.113280 (E_RNA) where: Base-Base interactions energy: -215.555 where: short stacking energy: -79.691 Base-Backbone interact. energy: -0.895 local terms energy: -108.662873 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -24.086 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: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -250.738423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.738423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.738423 (E_RNA) where: Base-Base interactions energy: -156.848 where: short stacking energy: -68.836 Base-Backbone interact. energy: -0.220 local terms energy: -93.670556 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -16.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -121.365816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.365816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.365816 (E_RNA) where: Base-Base interactions energy: -48.356 where: short stacking energy: -37.917 Base-Backbone interact. energy: -0.246 local terms energy: -72.764567 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -0.262 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: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -129.863287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.863287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.863287 (E_RNA) where: Base-Base interactions energy: -56.758 where: short stacking energy: -53.201 Base-Backbone interact. energy: 0.281 local terms energy: -73.386170 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -3.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -129.410464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.410464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.410464 (E_RNA) where: Base-Base interactions energy: -66.048 where: short stacking energy: -28.122 Base-Backbone interact. energy: -0.278 local terms energy: -63.084210 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: 3.290 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: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -391.050483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.050483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.050483 (E_RNA) where: Base-Base interactions energy: -269.743 where: short stacking energy: -122.088 Base-Backbone interact. energy: -0.333 local terms energy: -120.974096 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -380.542875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.542875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.542875 (E_RNA) where: Base-Base interactions energy: -262.706 where: short stacking energy: -118.124 Base-Backbone interact. energy: -0.006 local terms energy: -117.830869 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -378.731190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.731190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.731190 (E_RNA) where: Base-Base interactions energy: -257.422 where: short stacking energy: -114.128 Base-Backbone interact. energy: -0.004 local terms energy: -121.305243 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -371.867420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.867420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.867420 (E_RNA) where: Base-Base interactions energy: -250.620 where: short stacking energy: -109.741 Base-Backbone interact. energy: -0.016 local terms energy: -121.230878 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -325.975216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.975216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.975216 (E_RNA) where: Base-Base interactions energy: -218.168 where: short stacking energy: -94.437 Base-Backbone interact. energy: -0.168 local terms energy: -107.638384 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -26.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -321.779070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.779070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.779070 (E_RNA) where: Base-Base interactions energy: -216.752 where: short stacking energy: -82.456 Base-Backbone interact. energy: -0.048 local terms energy: -104.979117 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -27.327 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: 484 Temperature: 1.200000 Total energy: -258.323620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.323620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.323620 (E_RNA) where: Base-Base interactions energy: -163.248 where: short stacking energy: -65.572 Base-Backbone interact. energy: 1.364 local terms energy: -96.440005 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -16.003 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: 484 Temperature: 1.250000 Total energy: -144.837026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.837026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.837026 (E_RNA) where: Base-Base interactions energy: -63.726 where: short stacking energy: -43.871 Base-Backbone interact. energy: 0.135 local terms energy: -81.246089 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -10.243 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -7.144 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: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -112.290217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.290217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.290217 (E_RNA) where: Base-Base interactions energy: -36.967 where: short stacking energy: -33.743 Base-Backbone interact. energy: 0.006 local terms energy: -75.329944 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -5.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -106.519609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.519609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.519609 (E_RNA) where: Base-Base interactions energy: -29.109 where: short stacking energy: -25.018 Base-Backbone interact. energy: -0.112 local terms energy: -77.298219 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -3.090 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: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -393.305792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.305792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.305792 (E_RNA) where: Base-Base interactions energy: -263.705 where: short stacking energy: -117.397 Base-Backbone interact. energy: -0.327 local terms energy: -129.274016 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -397.507684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.507684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.507684 (E_RNA) where: Base-Base interactions energy: -267.619 where: short stacking energy: -124.689 Base-Backbone interact. energy: -0.028 local terms energy: -129.860638 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -16.043 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: 485 Temperature: 1.000000 Total energy: -375.995989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.995989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.995989 (E_RNA) where: Base-Base interactions energy: -255.456 where: short stacking energy: -116.023 Base-Backbone interact. energy: -0.080 local terms energy: -120.459987 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -370.565206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.565206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.565206 (E_RNA) where: Base-Base interactions energy: -251.567 where: short stacking energy: -110.139 Base-Backbone interact. energy: -0.606 local terms energy: -118.391381 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -17.850 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: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -326.575807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.575807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.575807 (E_RNA) where: Base-Base interactions energy: -215.768 where: short stacking energy: -97.962 Base-Backbone interact. energy: -0.126 local terms energy: -110.682657 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -29.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -320.643512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.643512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.643512 (E_RNA) where: Base-Base interactions energy: -217.738 where: short stacking energy: -86.871 Base-Backbone interact. energy: -0.302 local terms energy: -102.603852 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -256.531356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.531356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.531356 (E_RNA) where: Base-Base interactions energy: -173.567 where: short stacking energy: -73.036 Base-Backbone interact. energy: -0.272 local terms energy: -82.692358 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -14.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -128.026836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.026836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.026836 (E_RNA) where: Base-Base interactions energy: -59.409 where: short stacking energy: -30.307 Base-Backbone interact. energy: -0.263 local terms energy: -68.355157 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -11.805 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -0.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -116.895734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.895734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.895734 (E_RNA) where: Base-Base interactions energy: -46.671 where: short stacking energy: -31.794 Base-Backbone interact. energy: -0.503 local terms energy: -69.721475 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: 1.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -100.121426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.121426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.121426 (E_RNA) where: Base-Base interactions energy: -37.048 where: short stacking energy: -30.930 Base-Backbone interact. energy: -0.316 local terms energy: -62.756625 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: 0.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -403.777760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.777760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.777760 (E_RNA) where: Base-Base interactions energy: -277.229 where: short stacking energy: -125.498 Base-Backbone interact. energy: -0.005 local terms energy: -126.543094 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -17.095 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: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -386.282418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.282418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.282418 (E_RNA) where: Base-Base interactions energy: -275.261 where: short stacking energy: -120.728 Base-Backbone interact. energy: -0.072 local terms energy: -110.949438 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -36.620 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: 486 Temperature: 1.000000 Total energy: -380.647161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.647161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.647161 (E_RNA) where: Base-Base interactions energy: -261.608 where: short stacking energy: -112.238 Base-Backbone interact. energy: -0.489 local terms energy: -118.550106 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -32.465 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: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -363.808669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.808669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.808669 (E_RNA) where: Base-Base interactions energy: -252.559 where: short stacking energy: -114.854 Base-Backbone interact. energy: -1.141 local terms energy: -110.108426 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -308.664583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.664583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.664583 (E_RNA) where: Base-Base interactions energy: -197.475 where: short stacking energy: -80.746 Base-Backbone interact. energy: -1.321 local terms energy: -109.868571 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -21.979 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: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -304.710525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.710525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.710525 (E_RNA) where: Base-Base interactions energy: -207.428 where: short stacking energy: -85.194 Base-Backbone interact. energy: -0.173 local terms energy: -97.109002 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -20.451 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: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -199.113415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.113415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.113415 (E_RNA) where: Base-Base interactions energy: -113.833 where: short stacking energy: -48.441 Base-Backbone interact. energy: 0.329 local terms energy: -85.609402 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -8.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -122.723417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.723417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.723417 (E_RNA) where: Base-Base interactions energy: -51.061 where: short stacking energy: -48.468 Base-Backbone interact. energy: 0.244 local terms energy: -71.906000 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -5.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -110.618316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.618316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.618316 (E_RNA) where: Base-Base interactions energy: -48.247 where: short stacking energy: -38.318 Base-Backbone interact. energy: -2.160 local terms energy: -60.210912 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -3.363 tors. eta vs tors. theta energy: -3.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -128.739324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.739324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.739324 (E_RNA) where: Base-Base interactions energy: -47.120 where: short stacking energy: -41.842 Base-Backbone interact. energy: -0.365 local terms energy: -81.254903 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -5.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -399.951278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.951278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.951278 (E_RNA) where: Base-Base interactions energy: -272.439 where: short stacking energy: -121.115 Base-Backbone interact. energy: -0.000 local terms energy: -127.511725 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -389.313905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.313905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.313905 (E_RNA) where: Base-Base interactions energy: -265.276 where: short stacking energy: -117.453 Base-Backbone interact. energy: -2.368 local terms energy: -121.669823 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -375.202234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.202234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.202234 (E_RNA) where: Base-Base interactions energy: -255.075 where: short stacking energy: -114.585 Base-Backbone interact. energy: -0.595 local terms energy: -119.532881 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -360.646318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.646318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.646318 (E_RNA) where: Base-Base interactions energy: -241.486 where: short stacking energy: -106.120 Base-Backbone interact. energy: 0.963 local terms energy: -120.123807 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -325.591477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.591477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.591477 (E_RNA) where: Base-Base interactions energy: -221.341 where: short stacking energy: -88.074 Base-Backbone interact. energy: -0.118 local terms energy: -104.132020 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -28.669 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: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -301.389684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.389684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.389684 (E_RNA) where: Base-Base interactions energy: -205.381 where: short stacking energy: -85.664 Base-Backbone interact. energy: -0.128 local terms energy: -95.881161 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -200.385426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.385426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.385426 (E_RNA) where: Base-Base interactions energy: -119.117 where: short stacking energy: -62.559 Base-Backbone interact. energy: -1.366 local terms energy: -79.902098 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -6.719 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: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -112.689441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.689441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.689441 (E_RNA) where: Base-Base interactions energy: -48.410 where: short stacking energy: -41.809 Base-Backbone interact. energy: -0.142 local terms energy: -64.137302 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -9.679 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -123.769720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.769720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.769720 (E_RNA) where: Base-Base interactions energy: -42.306 where: short stacking energy: -34.876 Base-Backbone interact. energy: -0.254 local terms energy: -81.210521 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -5.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -101.080740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.080740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.080740 (E_RNA) where: Base-Base interactions energy: -34.112 where: short stacking energy: -31.942 Base-Backbone interact. energy: -0.122 local terms energy: -66.846377 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: 0.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -400.861722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.861722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.861722 (E_RNA) where: Base-Base interactions energy: -273.684 where: short stacking energy: -123.435 Base-Backbone interact. energy: -0.012 local terms energy: -127.165421 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -382.829083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.829083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.829083 (E_RNA) where: Base-Base interactions energy: -263.898 where: short stacking energy: -118.377 Base-Backbone interact. energy: -0.238 local terms energy: -118.692403 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -369.947512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.947512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.947512 (E_RNA) where: Base-Base interactions energy: -249.307 where: short stacking energy: -108.755 Base-Backbone interact. energy: -0.343 local terms energy: -120.297837 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -373.237836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.237836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.237836 (E_RNA) where: Base-Base interactions energy: -258.801 where: short stacking energy: -113.955 Base-Backbone interact. energy: -0.820 local terms energy: -113.617039 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -18.447 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: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -305.335256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.335256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.335256 (E_RNA) where: Base-Base interactions energy: -212.340 where: short stacking energy: -102.744 Base-Backbone interact. energy: -1.339 local terms energy: -91.655922 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -28.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -322.329916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.329916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.329916 (E_RNA) where: Base-Base interactions energy: -220.166 where: short stacking energy: -94.376 Base-Backbone interact. energy: -0.175 local terms energy: -101.989304 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -25.766 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: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -173.824446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.824446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.824446 (E_RNA) where: Base-Base interactions energy: -93.615 where: short stacking energy: -54.460 Base-Backbone interact. energy: 1.632 local terms energy: -81.841360 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -10.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -107.827677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.827677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.827677 (E_RNA) where: Base-Base interactions energy: -37.068 where: short stacking energy: -35.235 Base-Backbone interact. energy: -0.650 local terms energy: -70.109257 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -15.167 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: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -116.262635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.262635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.262635 (E_RNA) where: Base-Base interactions energy: -52.689 where: short stacking energy: -51.439 Base-Backbone interact. energy: -0.269 local terms energy: -63.304721 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -1.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -105.811326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.811326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.811326 (E_RNA) where: Base-Base interactions energy: -30.720 where: short stacking energy: -28.327 Base-Backbone interact. energy: -0.038 local terms energy: -75.053813 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -2.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -396.409285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.409285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.409285 (E_RNA) where: Base-Base interactions energy: -267.946 where: short stacking energy: -117.891 Base-Backbone interact. energy: -0.015 local terms energy: -128.448802 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -21.624 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: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -387.974637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.974637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.974637 (E_RNA) where: Base-Base interactions energy: -261.377 where: short stacking energy: -119.555 Base-Backbone interact. energy: 0.082 local terms energy: -126.679746 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -376.421945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.421945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.421945 (E_RNA) where: Base-Base interactions energy: -251.947 where: short stacking energy: -111.434 Base-Backbone interact. energy: -0.001 local terms energy: -124.474036 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -384.495929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.495929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.495929 (E_RNA) where: Base-Base interactions energy: -266.747 where: short stacking energy: -114.706 Base-Backbone interact. energy: -0.006 local terms energy: -117.742215 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -32.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -294.290867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.290867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.290867 (E_RNA) where: Base-Base interactions energy: -188.672 where: short stacking energy: -76.332 Base-Backbone interact. energy: -0.381 local terms energy: -105.238321 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -338.781002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.781002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.781002 (E_RNA) where: Base-Base interactions energy: -224.151 where: short stacking energy: -96.926 Base-Backbone interact. energy: -0.025 local terms energy: -114.605591 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -208.009377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.009377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.009377 (E_RNA) where: Base-Base interactions energy: -127.488 where: short stacking energy: -66.302 Base-Backbone interact. energy: -0.556 local terms energy: -79.965728 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -9.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -134.847843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.847843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.847843 (E_RNA) where: Base-Base interactions energy: -52.747 where: short stacking energy: -44.088 Base-Backbone interact. energy: -0.973 local terms energy: -81.128112 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -11.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -113.023326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.023326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.023326 (E_RNA) where: Base-Base interactions energy: -46.498 where: short stacking energy: -44.263 Base-Backbone interact. energy: -0.321 local terms energy: -66.204307 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -5.068 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: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -114.263868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.263868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.263868 (E_RNA) where: Base-Base interactions energy: -40.425 where: short stacking energy: -34.261 Base-Backbone interact. energy: -0.320 local terms energy: -73.519248 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -10.697 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -394.872622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.872622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.872622 (E_RNA) where: Base-Base interactions energy: -267.015 where: short stacking energy: -118.542 Base-Backbone interact. energy: -2.648 local terms energy: -125.209141 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -17.474 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: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -389.757479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.757479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.757479 (E_RNA) where: Base-Base interactions energy: -266.700 where: short stacking energy: -122.730 Base-Backbone interact. energy: -0.239 local terms energy: -122.818983 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -381.661148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.661148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.661148 (E_RNA) where: Base-Base interactions energy: -255.998 where: short stacking energy: -110.057 Base-Backbone interact. energy: -0.027 local terms energy: -125.636643 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -368.292483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.292483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.292483 (E_RNA) where: Base-Base interactions energy: -250.062 where: short stacking energy: -105.493 Base-Backbone interact. energy: -0.262 local terms energy: -117.968299 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -30.879 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: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -327.839867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.839867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.839867 (E_RNA) where: Base-Base interactions energy: -223.516 where: short stacking energy: -88.880 Base-Backbone interact. energy: 0.047 local terms energy: -104.371301 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -27.471 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: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -304.486052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.486052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.486052 (E_RNA) where: Base-Base interactions energy: -201.686 where: short stacking energy: -81.371 Base-Backbone interact. energy: -0.496 local terms energy: -102.303844 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -23.572 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: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -214.980569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.980569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.980569 (E_RNA) where: Base-Base interactions energy: -137.885 where: short stacking energy: -65.826 Base-Backbone interact. energy: -0.236 local terms energy: -76.860105 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -4.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -112.464735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.464735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.464735 (E_RNA) where: Base-Base interactions energy: -36.438 where: short stacking energy: -36.438 Base-Backbone interact. energy: -1.053 local terms energy: -74.973443 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -8.115 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: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -121.297515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.297515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.297515 (E_RNA) where: Base-Base interactions energy: -44.021 where: short stacking energy: -31.505 Base-Backbone interact. energy: -0.299 local terms energy: -76.977608 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -0.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -115.910764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.910764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.910764 (E_RNA) where: Base-Base interactions energy: -53.977 where: short stacking energy: -39.178 Base-Backbone interact. energy: -1.362 local terms energy: -60.571855 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -9.086 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: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -393.895093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.895093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.895093 (E_RNA) where: Base-Base interactions energy: -271.717 where: short stacking energy: -128.249 Base-Backbone interact. energy: -0.058 local terms energy: -122.120685 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -389.613883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.613883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.613883 (E_RNA) where: Base-Base interactions energy: -264.851 where: short stacking energy: -118.094 Base-Backbone interact. energy: -0.123 local terms energy: -124.639255 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -19.289 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: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -388.488014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.488014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.488014 (E_RNA) where: Base-Base interactions energy: -267.369 where: short stacking energy: -119.226 Base-Backbone interact. energy: -0.126 local terms energy: -120.992807 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -367.899954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.899954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.899954 (E_RNA) where: Base-Base interactions energy: -251.483 where: short stacking energy: -109.869 Base-Backbone interact. energy: -0.720 local terms energy: -115.696921 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -15.797 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: 5, replica: 5 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -328.968346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.968346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.968346 (E_RNA) where: Base-Base interactions energy: -226.643 where: short stacking energy: -89.129 Base-Backbone interact. energy: -0.423 local terms energy: -101.902322 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -27.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -326.084319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.084319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.084319 (E_RNA) where: Base-Base interactions energy: -216.558 where: short stacking energy: -96.162 Base-Backbone interact. energy: -0.181 local terms energy: -109.345257 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -26.398 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: 491 Temperature: 1.200000 Total energy: -230.201697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.201697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.201697 (E_RNA) where: Base-Base interactions energy: -137.504 where: short stacking energy: -69.401 Base-Backbone interact. energy: -0.112 local terms energy: -92.585815 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -11.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -127.546992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.546992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.546992 (E_RNA) where: Base-Base interactions energy: -57.152 where: short stacking energy: -45.649 Base-Backbone interact. energy: -0.151 local terms energy: -70.244437 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -4.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -116.742817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.742817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.742817 (E_RNA) where: Base-Base interactions energy: -46.191 where: short stacking energy: -45.940 Base-Backbone interact. energy: -0.080 local terms energy: -70.471206 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -3.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -104.221540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.221540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.221540 (E_RNA) where: Base-Base interactions energy: -45.623 where: short stacking energy: -38.584 Base-Backbone interact. energy: -0.221 local terms energy: -58.377870 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -5.698 tors. eta vs tors. theta energy: 0.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -383.641828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.641828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.641828 (E_RNA) where: Base-Base interactions energy: -259.270 where: short stacking energy: -119.939 Base-Backbone interact. energy: -0.002 local terms energy: -124.369549 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -35.784 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: 492 Temperature: 0.950000 Total energy: -391.192949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.192949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.192949 (E_RNA) where: Base-Base interactions energy: -261.139 where: short stacking energy: -113.742 Base-Backbone interact. energy: 0.249 local terms energy: -130.302192 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -34.607 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: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -370.906874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.906874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.906874 (E_RNA) where: Base-Base interactions energy: -257.606 where: short stacking energy: -116.164 Base-Backbone interact. energy: -0.231 local terms energy: -113.069818 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -376.590844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.590844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.590844 (E_RNA) where: Base-Base interactions energy: -256.308 where: short stacking energy: -110.910 Base-Backbone interact. energy: -1.026 local terms energy: -119.256365 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -327.565502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.565502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.565502 (E_RNA) where: Base-Base interactions energy: -223.621 where: short stacking energy: -97.272 Base-Backbone interact. energy: -0.027 local terms energy: -103.917145 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -29.754 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: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -306.451087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.451087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.451087 (E_RNA) where: Base-Base interactions energy: -202.312 where: short stacking energy: -88.581 Base-Backbone interact. energy: -0.548 local terms energy: -103.591022 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -25.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -241.657431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.657431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.657431 (E_RNA) where: Base-Base interactions energy: -160.013 where: short stacking energy: -63.195 Base-Backbone interact. energy: -0.596 local terms energy: -81.048897 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -16.685 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: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -126.813217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.813217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.813217 (E_RNA) where: Base-Base interactions energy: -46.375 where: short stacking energy: -46.375 Base-Backbone interact. energy: -0.632 local terms energy: -79.806201 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -3.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -107.061741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.061741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.061741 (E_RNA) where: Base-Base interactions energy: -39.217 where: short stacking energy: -38.813 Base-Backbone interact. energy: -1.527 local terms energy: -66.317826 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -1.876 tors. eta vs tors. theta energy: -5.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -109.318041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.318041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.318041 (E_RNA) where: Base-Base interactions energy: -43.729 where: short stacking energy: -39.451 Base-Backbone interact. energy: 0.245 local terms energy: -65.833977 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -397.773256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.773256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.773256 (E_RNA) where: Base-Base interactions energy: -270.714 where: short stacking energy: -124.587 Base-Backbone interact. energy: -0.635 local terms energy: -126.425047 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -391.383107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.383107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.383107 (E_RNA) where: Base-Base interactions energy: -261.657 where: short stacking energy: -113.357 Base-Backbone interact. energy: -0.486 local terms energy: -129.239722 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -370.612781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.612781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.612781 (E_RNA) where: Base-Base interactions energy: -248.872 where: short stacking energy: -106.794 Base-Backbone interact. energy: -0.009 local terms energy: -121.732152 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -365.312767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.312767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.312767 (E_RNA) where: Base-Base interactions energy: -240.788 where: short stacking energy: -105.093 Base-Backbone interact. energy: -0.250 local terms energy: -124.274289 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -329.684591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.684591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.684591 (E_RNA) where: Base-Base interactions energy: -214.762 where: short stacking energy: -89.251 Base-Backbone interact. energy: -0.612 local terms energy: -114.310784 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -25.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -315.579044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.579044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.579044 (E_RNA) where: Base-Base interactions energy: -214.773 where: short stacking energy: -88.021 Base-Backbone interact. energy: -0.602 local terms energy: -100.203533 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -14.430 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: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -264.429865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.429865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.429865 (E_RNA) where: Base-Base interactions energy: -174.478 where: short stacking energy: -75.287 Base-Backbone interact. energy: -0.397 local terms energy: -89.554872 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -23.990 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: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -122.558120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.558120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.558120 (E_RNA) where: Base-Base interactions energy: -66.009 where: short stacking energy: -40.519 Base-Backbone interact. energy: 0.081 local terms energy: -56.630294 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -9.485 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: 5.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -108.511613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.511613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.511613 (E_RNA) where: Base-Base interactions energy: -53.957 where: short stacking energy: -38.796 Base-Backbone interact. energy: -0.653 local terms energy: -53.901529 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: 0.013 tors. eta vs tors. theta energy: 0.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -114.783489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.783489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.783489 (E_RNA) where: Base-Base interactions energy: -54.034 where: short stacking energy: -32.740 Base-Backbone interact. energy: 0.308 local terms energy: -61.057352 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -11.332 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: 1.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -398.482839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.482839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.482839 (E_RNA) where: Base-Base interactions energy: -271.959 where: short stacking energy: -119.957 Base-Backbone interact. energy: -0.001 local terms energy: -126.522295 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -385.991872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.991872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.991872 (E_RNA) where: Base-Base interactions energy: -256.240 where: short stacking energy: -118.018 Base-Backbone interact. energy: -0.057 local terms energy: -129.694376 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -376.137218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.137218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.137218 (E_RNA) where: Base-Base interactions energy: -255.715 where: short stacking energy: -116.315 Base-Backbone interact. energy: -0.017 local terms energy: -120.405077 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -33.326 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: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -375.557649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.557649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.557649 (E_RNA) where: Base-Base interactions energy: -248.692 where: short stacking energy: -115.087 Base-Backbone interact. energy: -0.001 local terms energy: -126.865237 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -21.329 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: 5, replica: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -317.920203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.920203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.920203 (E_RNA) where: Base-Base interactions energy: -218.552 where: short stacking energy: -80.545 Base-Backbone interact. energy: -0.049 local terms energy: -99.319364 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -24.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -300.926581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.926581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.926581 (E_RNA) where: Base-Base interactions energy: -197.758 where: short stacking energy: -84.066 Base-Backbone interact. energy: -0.731 local terms energy: -102.437145 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -19.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -245.513264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.513264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.513264 (E_RNA) where: Base-Base interactions energy: -159.201 where: short stacking energy: -78.792 Base-Backbone interact. energy: -0.455 local terms energy: -85.857186 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -16.066 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: 494 Temperature: 1.250000 Total energy: -116.329099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.329099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.329099 (E_RNA) where: Base-Base interactions energy: -39.537 where: short stacking energy: -31.272 Base-Backbone interact. energy: -0.207 local terms energy: -76.584886 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -2.236 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: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -124.698059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.698059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.698059 (E_RNA) where: Base-Base interactions energy: -46.360 where: short stacking energy: -42.150 Base-Backbone interact. energy: -0.050 local terms energy: -78.288222 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -6.812 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: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -123.910715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.910715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.910715 (E_RNA) where: Base-Base interactions energy: -51.331 where: short stacking energy: -36.303 Base-Backbone interact. energy: -0.134 local terms energy: -72.446229 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -402.147802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.147802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.147802 (E_RNA) where: Base-Base interactions energy: -274.129 where: short stacking energy: -125.060 Base-Backbone interact. energy: -0.629 local terms energy: -127.389523 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -385.978662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.978662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.978662 (E_RNA) where: Base-Base interactions energy: -259.239 where: short stacking energy: -113.916 Base-Backbone interact. energy: 0.552 local terms energy: -127.291239 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -364.558234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.558234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.558234 (E_RNA) where: Base-Base interactions energy: -250.211 where: short stacking energy: -110.053 Base-Backbone interact. energy: -0.709 local terms energy: -113.638739 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -17.820 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: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -345.839366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.839366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.839366 (E_RNA) where: Base-Base interactions energy: -227.681 where: short stacking energy: -99.433 Base-Backbone interact. energy: -1.187 local terms energy: -116.971595 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -29.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -361.717443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.717443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.717443 (E_RNA) where: Base-Base interactions energy: -244.355 where: short stacking energy: -110.386 Base-Backbone interact. energy: -0.424 local terms energy: -116.938884 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -305.662161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.662161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.662161 (E_RNA) where: Base-Base interactions energy: -199.523 where: short stacking energy: -78.267 Base-Backbone interact. energy: -0.046 local terms energy: -106.093368 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -19.799 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: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -241.076152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.076152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.076152 (E_RNA) where: Base-Base interactions energy: -146.843 where: short stacking energy: -65.250 Base-Backbone interact. energy: -0.307 local terms energy: -93.926062 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -17.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -122.043269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.043269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.043269 (E_RNA) where: Base-Base interactions energy: -48.418 where: short stacking energy: -40.074 Base-Backbone interact. energy: 0.214 local terms energy: -73.839078 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -1.043 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: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -117.780723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.780723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.780723 (E_RNA) where: Base-Base interactions energy: -52.548 where: short stacking energy: -52.548 Base-Backbone interact. energy: -0.280 local terms energy: -64.952578 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -3.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -94.785874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.785874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.785874 (E_RNA) where: Base-Base interactions energy: -31.499 where: short stacking energy: -26.466 Base-Backbone interact. energy: -0.683 local terms energy: -62.603863 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: 4.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/Studentbbb-cb851d0f_01 DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -390.500792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.500792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.500792 (E_RNA) where: Base-Base interactions energy: -263.812 where: short stacking energy: -118.909 Base-Backbone interact. energy: -0.083 local terms energy: -126.606677 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -34.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -386.665819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.665819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.665819 (E_RNA) where: Base-Base interactions energy: -265.899 where: short stacking energy: -117.692 Base-Backbone interact. energy: -1.416 local terms energy: -119.350803 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -343.404697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.404697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.404697 (E_RNA) where: Base-Base interactions energy: -235.492 where: short stacking energy: -92.960 Base-Backbone interact. energy: -0.118 local terms energy: -107.794756 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -380.529565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.529565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.529565 (E_RNA) where: Base-Base interactions energy: -256.091 where: short stacking energy: -118.025 Base-Backbone interact. energy: -0.039 local terms energy: -124.400143 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -38.083 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: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -363.595614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.595614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.595614 (E_RNA) where: Base-Base interactions energy: -243.571 where: short stacking energy: -109.553 Base-Backbone interact. energy: -0.002 local terms energy: -120.021962 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -17.347 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: 6, replica: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -332.601444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.601444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.601444 (E_RNA) where: Base-Base interactions energy: -228.255 where: short stacking energy: -93.333 Base-Backbone interact. energy: 0.104 local terms energy: -104.449774 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -22.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -263.743042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.743042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.743042 (E_RNA) where: Base-Base interactions energy: -177.278 where: short stacking energy: -65.344 Base-Backbone interact. energy: 0.309 local terms energy: -86.773493 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -13.387 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: 8, replica: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -113.359281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.359281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.359281 (E_RNA) where: Base-Base interactions energy: -46.558 where: short stacking energy: -43.919 Base-Backbone interact. energy: -0.186 local terms energy: -66.615907 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -108.249872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.249872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.249872 (E_RNA) where: Base-Base interactions energy: -24.931 where: short stacking energy: -20.264 Base-Backbone interact. energy: 0.042 local terms energy: -83.360777 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -5.290 tors. eta vs tors. theta energy: -5.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -124.973435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.973435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.973435 (E_RNA) where: Base-Base interactions energy: -56.275 where: short stacking energy: -35.683 Base-Backbone interact. energy: 0.013 local terms energy: -68.711127 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -3.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -392.135990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.135990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.135990 (E_RNA) where: Base-Base interactions energy: -265.207 where: short stacking energy: -123.819 Base-Backbone interact. energy: 0.903 local terms energy: -127.832017 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -390.968784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.968784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.968784 (E_RNA) where: Base-Base interactions energy: -269.199 where: short stacking energy: -125.265 Base-Backbone interact. energy: -0.851 local terms energy: -120.918002 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -354.509048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.509048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.509048 (E_RNA) where: Base-Base interactions energy: -245.631 where: short stacking energy: -93.299 Base-Backbone interact. energy: -0.019 local terms energy: -108.858775 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -30.515 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: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -376.855045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.855045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.855045 (E_RNA) where: Base-Base interactions energy: -252.805 where: short stacking energy: -116.743 Base-Backbone interact. energy: -0.006 local terms energy: -124.044454 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -370.085995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.085995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.085995 (E_RNA) where: Base-Base interactions energy: -251.020 where: short stacking energy: -116.317 Base-Backbone interact. energy: -0.001 local terms energy: -119.065631 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -33.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -316.080288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.080288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.080288 (E_RNA) where: Base-Base interactions energy: -213.277 where: short stacking energy: -88.922 Base-Backbone interact. energy: -1.353 local terms energy: -101.450318 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -25.785 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: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -268.185103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.185103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.185103 (E_RNA) where: Base-Base interactions energy: -176.407 where: short stacking energy: -71.275 Base-Backbone interact. energy: 3.000 local terms energy: -94.778687 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -18.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -139.626072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.626072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.626072 (E_RNA) where: Base-Base interactions energy: -73.895 where: short stacking energy: -56.261 Base-Backbone interact. energy: -0.115 local terms energy: -65.616233 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -4.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -119.370881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.370881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.370881 (E_RNA) where: Base-Base interactions energy: -42.092 where: short stacking energy: -41.845 Base-Backbone interact. energy: 1.150 local terms energy: -78.428132 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -7.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -109.254393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.254393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.254393 (E_RNA) where: Base-Base interactions energy: -38.772 where: short stacking energy: -38.772 Base-Backbone interact. energy: -0.140 local terms energy: -70.342544 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -8.309 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) DONE DONE DONE DONE DONE DONE