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/mir214-b4ee0f54/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir214-b4ee0f54/inputs/seq.fa: 1 curr_seq: _CAAAUGCAUCCAAGGACAGGCGUCCCAAGUGACUUCACCCUGGACAAGGAUGGGGAUCCAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAAUGCAUCCAAGGACAGGCGUCCCAAGUGACUUCACCCUGGACAAGGAUGGGGAUCCAGCG 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/mir214-b4ee0f54/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir214-b4ee0f54/inputs/seq.fa: 1 curr_seq: _CAAAUGCAUCCAAGGACAGGCGUCCCAAGUGACUUCACCCUGGACAAGGAUGGGGAUCCAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAAUGCAUCCAAGGACAGGCGUCCCAAGUGACUUCACCCUGGACAAGGAUGGGGAUCCAGCG 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/mir214-b4ee0f54/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir214-b4ee0f54/inputs/seq.fa: 1 curr_seq: _CAAAUGCAUCCAAGGACAGGCGUCCCAAGUGACUUCACCCUGGACAAGGAUGGGGAUCCAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAAUGCAUCCAAGGACAGGCGUCCCAAGUGACUUCACCCUGGACAAGGAUGGGGAUCCAGCG 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/mir214-b4ee0f54/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir214-b4ee0f54/inputs/seq.fa: 1 curr_seq: _CAAAUGCAUCCAAGGACAGGCGUCCCAAGUGACUUCACCCUGGACAAGGAUGGGGAUCCAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAAUGCAUCCAAGGACAGGCGUCCCAAGUGACUUCACCCUGGACAAGGAUGGGGAUCCAGCG 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/mir214-b4ee0f54/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir214-b4ee0f54/inputs/seq.fa: 1 curr_seq: _CAAAUGCAUCCAAGGACAGGCGUCCCAAGUGACUUCACCCUGGACAAGGAUGGGGAUCCAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAAUGCAUCCAAGGACAGGCGUCCCAAGUGACUUCACCCUGGACAAGGAUGGGGAUCCAGCG 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/mir214-b4ee0f54/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir214-b4ee0f54/inputs/seq.fa: 1 curr_seq: _CAAAUGCAUCCAAGGACAGGCGUCCCAAGUGACUUCACCCUGGACAAGGAUGGGGAUCCAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAAUGCAUCCAAGGACAGGCGUCCCAAGUGACUUCACCCUGGACAAGGAUGGGGAUCCAGCG 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/mir214-b4ee0f54/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir214-b4ee0f54/inputs/seq.fa: 1 curr_seq: _CAAAUGCAUCCAAGGACAGGCGUCCCAAGUGACUUCACCCUGGACAAGGAUGGGGAUCCAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAAUGCAUCCAAGGACAGGCGUCCCAAGUGACUUCACCCUGGACAAGGAUGGGGAUCCAGCG 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/mir214-b4ee0f54/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir214-b4ee0f54/inputs/seq.fa: 1 curr_seq: _CAAAUGCAUCCAAGGACAGGCGUCCCAAGUGACUUCACCCUGGACAAGGAUGGGGAUCCAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAAUGCAUCCAAGGACAGGCGUCCCAAGUGACUUCACCCUGGACAAGGAUGGGGAUCCAGCG 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/mir214-b4ee0f54/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir214-b4ee0f54/inputs/seq.fa: 1 curr_seq: _CAAAUGCAUCCAAGGACAGGCGUCCCAAGUGACUUCACCCUGGACAAGGAUGGGGAUCCAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAAUGCAUCCAAGGACAGGCGUCCCAAGUGACUUCACCCUGGACAAGGAUGGGGAUCCAGCG 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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/mir214-b4ee0f54/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/mir214-b4ee0f54/inputs/seq.fa: 1 curr_seq: _CAAAUGCAUCCAAGGACAGGCGUCCCAAGUGACUUCACCCUGGACAAGGAUGGGGAUCCAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CAAAUGCAUCCAAGGACAGGCGUCCCAAGUGACUUCACCCUGGACAAGGAUGGGGAUCCAGCG 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 63 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: 320 n_atoms_counter: 320 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 63.000000 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: -254.597141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.597141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.597141 (E_RNA) where: Base-Base interactions energy: -9.081 where: short stacking energy: -9.081 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -254.597141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.597141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.597141 (E_RNA) where: Base-Base interactions energy: -9.081 where: short stacking energy: -9.081 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -254.597141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.597141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.597141 (E_RNA) where: Base-Base interactions energy: -9.081 where: short stacking energy: -9.081 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -254.597141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.597141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.597141 (E_RNA) where: Base-Base interactions energy: -9.081 where: short stacking energy: -9.081 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -254.597141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.597141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.597141 (E_RNA) where: Base-Base interactions energy: -9.081 where: short stacking energy: -9.081 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -254.597141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.597141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.597141 (E_RNA) where: Base-Base interactions energy: -9.081 where: short stacking energy: -9.081 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -254.597141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.597141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.597141 (E_RNA) where: Base-Base interactions energy: -9.081 where: short stacking energy: -9.081 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -254.597141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.597141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.597141 (E_RNA) where: Base-Base interactions energy: -9.081 where: short stacking energy: -9.081 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -254.597141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.597141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.597141 (E_RNA) where: Base-Base interactions energy: -9.081 where: short stacking energy: -9.081 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -254.597141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.597141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.597141 (E_RNA) where: Base-Base interactions energy: -9.081 where: short stacking energy: -9.081 Base-Backbone interact. energy: -0.000 local terms energy: -245.515872 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -57.258 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -52.912 tors. eta vs tors. theta energy: -27.880 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -367.833632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.833632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.833632 (E_RNA) where: Base-Base interactions energy: -172.825 where: short stacking energy: -153.631 Base-Backbone interact. energy: 0.580 local terms energy: -195.588564 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -368.088031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.088031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.088031 (E_RNA) where: Base-Base interactions energy: -182.730 where: short stacking energy: -135.604 Base-Backbone interact. energy: -0.460 local terms energy: -184.897976 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -332.568562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.568562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.568562 (E_RNA) where: Base-Base interactions energy: -139.409 where: short stacking energy: -139.898 Base-Backbone interact. energy: 0.530 local terms energy: -193.689323 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -37.096 flat angles P-C4'-P energy: -28.959 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -288.818141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.818141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.818141 (E_RNA) where: Base-Base interactions energy: -133.724 where: short stacking energy: -112.356 Base-Backbone interact. energy: -0.084 local terms energy: -155.010411 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -13.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -276.336418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.336418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.336418 (E_RNA) where: Base-Base interactions energy: -118.561 where: short stacking energy: -104.534 Base-Backbone interact. energy: 0.724 local terms energy: -158.500011 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -48.255 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -20.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -263.838975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.838975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.838975 (E_RNA) where: Base-Base interactions energy: -109.110 where: short stacking energy: -98.722 Base-Backbone interact. energy: 2.122 local terms energy: -156.850632 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -20.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -254.062670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.062670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.062670 (E_RNA) where: Base-Base interactions energy: -9.298 where: short stacking energy: -9.298 Base-Backbone interact. energy: -0.000 local terms energy: -244.764405 where: bonds (distance) C4'-P energy: -61.093 bonds (distance) P-C4' energy: -57.251 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -52.838 tors. eta vs tors. theta energy: -27.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -254.099918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.099918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.099918 (E_RNA) where: Base-Base interactions energy: -9.298 where: short stacking energy: -9.298 Base-Backbone interact. energy: -0.000 local terms energy: -244.801647 where: bonds (distance) C4'-P energy: -61.093 bonds (distance) P-C4' energy: -57.251 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -52.875 tors. eta vs tors. theta energy: -27.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -252.636354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.636354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.636354 (E_RNA) where: Base-Base interactions energy: -10.256 where: short stacking energy: -10.256 Base-Backbone interact. energy: -0.000 local terms energy: -242.379999 where: bonds (distance) C4'-P energy: -60.738 bonds (distance) P-C4' energy: -55.232 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -52.400 tors. eta vs tors. theta energy: -27.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -252.792272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.792272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.792272 (E_RNA) where: Base-Base interactions energy: -10.412 where: short stacking energy: -10.412 Base-Backbone interact. energy: -0.000 local terms energy: -242.379999 where: bonds (distance) C4'-P energy: -60.738 bonds (distance) P-C4' energy: -55.232 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -52.400 tors. eta vs tors. theta energy: -27.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -446.197941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.197941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.197941 (E_RNA) where: Base-Base interactions energy: -256.900 where: short stacking energy: -172.305 Base-Backbone interact. energy: -0.607 local terms energy: -188.691471 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -38.796 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -428.166930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.166930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.166930 (E_RNA) where: Base-Base interactions energy: -257.865 where: short stacking energy: -135.790 Base-Backbone interact. energy: 0.383 local terms energy: -170.684827 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -314.983551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.983551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.983551 (E_RNA) where: Base-Base interactions energy: -165.802 where: short stacking energy: -111.532 Base-Backbone interact. energy: 0.400 local terms energy: -149.581754 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -34.764 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -15.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -365.760923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.760923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.760923 (E_RNA) where: Base-Base interactions energy: -182.004 where: short stacking energy: -139.832 Base-Backbone interact. energy: -1.529 local terms energy: -182.227669 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -275.295158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.295158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.295158 (E_RNA) where: Base-Base interactions energy: -111.660 where: short stacking energy: -100.309 Base-Backbone interact. energy: -0.274 local terms energy: -163.361170 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -19.406 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -273.527287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.527287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.527287 (E_RNA) where: Base-Base interactions energy: -137.521 where: short stacking energy: -87.523 Base-Backbone interact. energy: 2.759 local terms energy: -138.765215 where: bonds (distance) C4'-P energy: -37.804 bonds (distance) P-C4' energy: -39.346 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -14.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -225.644983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.644983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.644983 (E_RNA) where: Base-Base interactions energy: -83.531 where: short stacking energy: -72.433 Base-Backbone interact. energy: -1.586 local terms energy: -140.527641 where: bonds (distance) C4'-P energy: -33.424 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -9.406 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: 3 Temperature: 1.250000 Total energy: -232.462670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.462670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.462670 (E_RNA) where: Base-Base interactions energy: -102.577 where: short stacking energy: -81.251 Base-Backbone interact. energy: -2.636 local terms energy: -127.249174 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -10.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -317.803018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.803018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.803018 (E_RNA) where: Base-Base interactions energy: -167.039 where: short stacking energy: -93.592 Base-Backbone interact. energy: 4.546 local terms energy: -155.310190 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -23.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -183.878652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.878652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.878652 (E_RNA) where: Base-Base interactions energy: -58.805 where: short stacking energy: -43.725 Base-Backbone interact. energy: -1.426 local terms energy: -123.647193 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: 3.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -513.266645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.266645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.266645 (E_RNA) where: Base-Base interactions energy: -319.122 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.645 local terms energy: -193.499018 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -30.054 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -422.649970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.649970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.649970 (E_RNA) where: Base-Base interactions energy: -244.604 where: short stacking energy: -135.396 Base-Backbone interact. energy: -1.863 local terms energy: -176.183153 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -40.365 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -444.646476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.646476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.646476 (E_RNA) where: Base-Base interactions energy: -282.554 where: short stacking energy: -130.359 Base-Backbone interact. energy: -1.233 local terms energy: -160.860202 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -22.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -317.394410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.394410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.394410 (E_RNA) where: Base-Base interactions energy: -149.056 where: short stacking energy: -141.251 Base-Backbone interact. energy: 0.013 local terms energy: -168.352046 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -39.768 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -30.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -355.111851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.111851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.111851 (E_RNA) where: Base-Base interactions energy: -182.668 where: short stacking energy: -138.509 Base-Backbone interact. energy: -1.161 local terms energy: -171.283283 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -43.015 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -269.056617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.056617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.056617 (E_RNA) where: Base-Base interactions energy: -108.638 where: short stacking energy: -86.193 Base-Backbone interact. energy: -0.434 local terms energy: -159.984351 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -17.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -299.204879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.204879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.204879 (E_RNA) where: Base-Base interactions energy: -156.407 where: short stacking energy: -89.431 Base-Backbone interact. energy: -0.468 local terms energy: -142.329550 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -17.924 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: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -242.242826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.242826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.242826 (E_RNA) where: Base-Base interactions energy: -106.031 where: short stacking energy: -72.497 Base-Backbone interact. energy: 2.431 local terms energy: -138.642982 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -14.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -319.904395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.904395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.904395 (E_RNA) where: Base-Base interactions energy: -180.296 where: short stacking energy: -107.402 Base-Backbone interact. energy: 0.929 local terms energy: -140.537359 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -14.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -190.880326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.880326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.880326 (E_RNA) where: Base-Base interactions energy: -79.565 where: short stacking energy: -61.747 Base-Backbone interact. energy: 0.608 local terms energy: -111.923414 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -2.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -542.400820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.400820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.400820 (E_RNA) where: Base-Base interactions energy: -358.324 where: short stacking energy: -171.035 Base-Backbone interact. energy: -1.977 local terms energy: -182.100466 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -40.407 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -474.594583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.594583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.594583 (E_RNA) where: Base-Base interactions energy: -293.579 where: short stacking energy: -142.178 Base-Backbone interact. energy: -0.484 local terms energy: -180.530875 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -42.097 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -437.359858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.359858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.359858 (E_RNA) where: Base-Base interactions energy: -254.953 where: short stacking energy: -129.708 Base-Backbone interact. energy: -0.371 local terms energy: -182.035816 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -357.795206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.795206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.795206 (E_RNA) where: Base-Base interactions energy: -181.453 where: short stacking energy: -117.755 Base-Backbone interact. energy: -1.370 local terms energy: -174.972208 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -38.996 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -27.000 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: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -293.177081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.177081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.177081 (E_RNA) where: Base-Base interactions energy: -134.432 where: short stacking energy: -114.405 Base-Backbone interact. energy: -1.194 local terms energy: -157.551877 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -24.562 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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -365.833759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.833759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.833759 (E_RNA) where: Base-Base interactions energy: -221.828 where: short stacking energy: -123.190 Base-Backbone interact. energy: 0.426 local terms energy: -144.432107 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -257.750648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.750648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.750648 (E_RNA) where: Base-Base interactions energy: -118.582 where: short stacking energy: -85.543 Base-Backbone interact. energy: -2.642 local terms energy: -136.526602 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -16.370 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: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -322.170575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.170575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.170575 (E_RNA) where: Base-Base interactions energy: -180.522 where: short stacking energy: -88.235 Base-Backbone interact. energy: -0.405 local terms energy: -141.242826 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -12.490 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: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -248.021552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.021552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.021552 (E_RNA) where: Base-Base interactions energy: -130.666 where: short stacking energy: -64.610 Base-Backbone interact. energy: -1.413 local terms energy: -115.942989 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -40.097 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: 2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -181.313766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.313766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.313766 (E_RNA) where: Base-Base interactions energy: -59.792 where: short stacking energy: -47.095 Base-Backbone interact. energy: 0.195 local terms energy: -121.716936 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -41.616 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: 5.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -555.198626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.198626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.198626 (E_RNA) where: Base-Base interactions energy: -367.917 where: short stacking energy: -159.385 Base-Backbone interact. energy: -1.420 local terms energy: -185.861300 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -31.670 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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -497.747526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.747526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.747526 (E_RNA) where: Base-Base interactions energy: -311.210 where: short stacking energy: -172.670 Base-Backbone interact. energy: 2.813 local terms energy: -189.350459 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -29.011 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: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -478.760389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.760389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.760389 (E_RNA) where: Base-Base interactions energy: -299.986 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.032 local terms energy: -178.742731 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -40.150 flat angles P-C4'-P energy: -23.644 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: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -399.071323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.071323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.071323 (E_RNA) where: Base-Base interactions energy: -234.563 where: short stacking energy: -120.846 Base-Backbone interact. energy: -1.228 local terms energy: -163.279932 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -18.802 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: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -409.276118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.276118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.276118 (E_RNA) where: Base-Base interactions energy: -256.488 where: short stacking energy: -123.503 Base-Backbone interact. energy: -1.981 local terms energy: -150.806921 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -37.963 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -18.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -294.468108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.468108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.468108 (E_RNA) where: Base-Base interactions energy: -136.816 where: short stacking energy: -90.510 Base-Backbone interact. energy: 0.106 local terms energy: -157.758330 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -368.829599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.829599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.829599 (E_RNA) where: Base-Base interactions energy: -216.580 where: short stacking energy: -108.793 Base-Backbone interact. energy: -0.891 local terms energy: -151.358737 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -39.103 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -18.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -235.172959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.172959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.172959 (E_RNA) where: Base-Base interactions energy: -88.772 where: short stacking energy: -60.516 Base-Backbone interact. energy: 0.070 local terms energy: -146.471510 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -9.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -188.253691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.253691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.253691 (E_RNA) where: Base-Base interactions energy: -70.714 where: short stacking energy: -53.910 Base-Backbone interact. energy: -0.370 local terms energy: -117.169358 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: 1.943 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: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -172.446079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.446079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.446079 (E_RNA) where: Base-Base interactions energy: -56.501 where: short stacking energy: -41.847 Base-Backbone interact. energy: 2.566 local terms energy: -118.511263 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: 3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -561.263209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.263209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.263209 (E_RNA) where: Base-Base interactions energy: -359.908 where: short stacking energy: -176.951 Base-Backbone interact. energy: -0.367 local terms energy: -200.988568 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -45.520 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -490.820651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.820651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.820651 (E_RNA) where: Base-Base interactions energy: -315.763 where: short stacking energy: -140.548 Base-Backbone interact. energy: 0.450 local terms energy: -175.508141 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -31.652 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: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -494.464779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.464779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.464779 (E_RNA) where: Base-Base interactions energy: -308.612 where: short stacking energy: -139.960 Base-Backbone interact. energy: -0.505 local terms energy: -185.347484 where: bonds (distance) C4'-P energy: -34.966 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -28.098 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -436.572587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.572587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.572587 (E_RNA) where: Base-Base interactions energy: -282.188 where: short stacking energy: -130.998 Base-Backbone interact. energy: 0.843 local terms energy: -155.227057 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -34.901 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -23.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -397.334199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.334199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.334199 (E_RNA) where: Base-Base interactions energy: -229.234 where: short stacking energy: -120.466 Base-Backbone interact. energy: -0.751 local terms energy: -167.349525 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -24.212 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: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -387.261324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.261324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.261324 (E_RNA) where: Base-Base interactions energy: -232.879 where: short stacking energy: -131.098 Base-Backbone interact. energy: -0.713 local terms energy: -153.668915 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -20.639 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: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -294.543075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.543075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.543075 (E_RNA) where: Base-Base interactions energy: -156.780 where: short stacking energy: -97.491 Base-Backbone interact. energy: 2.858 local terms energy: -140.621504 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -17.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -234.351924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.351924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.351924 (E_RNA) where: Base-Base interactions energy: -111.119 where: short stacking energy: -64.960 Base-Backbone interact. energy: -0.939 local terms energy: -122.293955 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -3.181 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: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -208.896220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.896220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.896220 (E_RNA) where: Base-Base interactions energy: -93.397 where: short stacking energy: -64.448 Base-Backbone interact. energy: 0.200 local terms energy: -115.699284 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: 10.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -203.323936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.323936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.323936 (E_RNA) where: Base-Base interactions energy: -92.176 where: short stacking energy: -56.737 Base-Backbone interact. energy: -2.107 local terms energy: -109.040275 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -2.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -566.899225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.899225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.899225 (E_RNA) where: Base-Base interactions energy: -371.536 where: short stacking energy: -170.032 Base-Backbone interact. energy: 0.147 local terms energy: -195.509825 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -36.445 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -43.512 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: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -527.653239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.653239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.653239 (E_RNA) where: Base-Base interactions energy: -341.073 where: short stacking energy: -143.166 Base-Backbone interact. energy: 0.353 local terms energy: -186.933859 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -38.228 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -32.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -518.806069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.806069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.806069 (E_RNA) where: Base-Base interactions energy: -325.371 where: short stacking energy: -150.547 Base-Backbone interact. energy: -0.758 local terms energy: -192.677653 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -487.305734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.305734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.305734 (E_RNA) where: Base-Base interactions energy: -306.344 where: short stacking energy: -128.250 Base-Backbone interact. energy: -1.043 local terms energy: -179.918812 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -42.074 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -23.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -466.477589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.477589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.477589 (E_RNA) where: Base-Base interactions energy: -310.232 where: short stacking energy: -135.469 Base-Backbone interact. energy: -1.485 local terms energy: -154.760322 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -28.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -331.688892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.688892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.688892 (E_RNA) where: Base-Base interactions energy: -196.815 where: short stacking energy: -92.198 Base-Backbone interact. energy: 0.028 local terms energy: -134.902061 where: bonds (distance) C4'-P energy: -35.903 bonds (distance) P-C4' energy: -37.174 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -11.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -314.108341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.108341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.108341 (E_RNA) where: Base-Base interactions energy: -163.093 where: short stacking energy: -105.546 Base-Backbone interact. energy: 0.240 local terms energy: -151.255730 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -20.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -218.483203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.483203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.483203 (E_RNA) where: Base-Base interactions energy: -93.161 where: short stacking energy: -55.527 Base-Backbone interact. energy: -1.587 local terms energy: -123.735676 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: 8.455 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: 8 Temperature: 1.300000 Total energy: -219.713788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.713788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.713788 (E_RNA) where: Base-Base interactions energy: -93.484 where: short stacking energy: -67.799 Base-Backbone interact. energy: -0.184 local terms energy: -126.045631 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -13.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -180.989419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.989419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.989419 (E_RNA) where: Base-Base interactions energy: -53.515 where: short stacking energy: -53.515 Base-Backbone interact. energy: -1.397 local terms energy: -126.077031 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -0.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -557.818056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.818056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.818056 (E_RNA) where: Base-Base interactions energy: -364.056 where: short stacking energy: -158.072 Base-Backbone interact. energy: -2.849 local terms energy: -190.912172 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -44.048 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: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -559.532177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.532177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.532177 (E_RNA) where: Base-Base interactions energy: -365.631 where: short stacking energy: -160.063 Base-Backbone interact. energy: 0.469 local terms energy: -194.369997 where: bonds (distance) C4'-P energy: -39.224 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -45.391 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: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -508.007186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.007186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.007186 (E_RNA) where: Base-Base interactions energy: -328.009 where: short stacking energy: -124.270 Base-Backbone interact. energy: -2.261 local terms energy: -177.736955 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -37.918 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -31.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -521.621602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.621602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.621602 (E_RNA) where: Base-Base interactions energy: -337.267 where: short stacking energy: -160.035 Base-Backbone interact. energy: -1.349 local terms energy: -183.005530 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -477.423374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.423374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.423374 (E_RNA) where: Base-Base interactions energy: -321.941 where: short stacking energy: -135.626 Base-Backbone interact. energy: 0.340 local terms energy: -155.822352 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -25.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -381.281209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.281209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.281209 (E_RNA) where: Base-Base interactions energy: -218.382 where: short stacking energy: -120.498 Base-Backbone interact. energy: -0.259 local terms energy: -162.640843 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -336.086536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.086536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.086536 (E_RNA) where: Base-Base interactions energy: -193.965 where: short stacking energy: -109.631 Base-Backbone interact. energy: -0.052 local terms energy: -142.069371 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -17.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -238.232052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.232052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.232052 (E_RNA) where: Base-Base interactions energy: -101.230 where: short stacking energy: -74.517 Base-Backbone interact. energy: 0.839 local terms energy: -137.840761 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -10.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -207.206092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.206092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.206092 (E_RNA) where: Base-Base interactions energy: -96.189 where: short stacking energy: -63.772 Base-Backbone interact. energy: -0.359 local terms energy: -110.658412 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -5.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -194.416742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.416742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.416742 (E_RNA) where: Base-Base interactions energy: -72.528 where: short stacking energy: -55.469 Base-Backbone interact. energy: 0.459 local terms energy: -122.347631 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -580.860010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.860010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.860010 (E_RNA) where: Base-Base interactions energy: -392.678 where: short stacking energy: -165.662 Base-Backbone interact. energy: 0.758 local terms energy: -188.940208 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -40.447 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -574.417373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.417373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.417373 (E_RNA) where: Base-Base interactions energy: -379.918 where: short stacking energy: -183.439 Base-Backbone interact. energy: -0.586 local terms energy: -193.912787 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -43.109 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: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -549.199597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.199597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.199597 (E_RNA) where: Base-Base interactions energy: -341.785 where: short stacking energy: -152.788 Base-Backbone interact. energy: -1.664 local terms energy: -205.750434 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -544.868571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.868571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.868571 (E_RNA) where: Base-Base interactions energy: -366.953 where: short stacking energy: -167.899 Base-Backbone interact. energy: -0.138 local terms energy: -177.777300 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -41.858 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: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -500.612729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.612729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.612729 (E_RNA) where: Base-Base interactions energy: -317.675 where: short stacking energy: -138.002 Base-Backbone interact. energy: -0.539 local terms energy: -182.398338 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -36.971 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -35.177 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: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -350.617889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.617889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.617889 (E_RNA) where: Base-Base interactions energy: -193.037 where: short stacking energy: -105.536 Base-Backbone interact. energy: -0.150 local terms energy: -157.430828 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -38.644 flat angles P-C4'-P energy: -29.546 tors. eta vs tors. theta energy: -17.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -318.773276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.773276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.773276 (E_RNA) where: Base-Base interactions energy: -185.553 where: short stacking energy: -93.968 Base-Backbone interact. energy: 3.689 local terms energy: -136.909287 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -14.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -275.578376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.578376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.578376 (E_RNA) where: Base-Base interactions energy: -146.992 where: short stacking energy: -85.044 Base-Backbone interact. energy: -1.199 local terms energy: -127.388097 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -19.502 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: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -194.483169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.483169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.483169 (E_RNA) where: Base-Base interactions energy: -59.769 where: short stacking energy: -50.098 Base-Backbone interact. energy: 1.057 local terms energy: -135.770839 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -2.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -217.615359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.615359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.615359 (E_RNA) where: Base-Base interactions energy: -105.400 where: short stacking energy: -77.498 Base-Backbone interact. energy: -1.767 local terms energy: -110.447985 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -2.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -570.936830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.936830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.936830 (E_RNA) where: Base-Base interactions energy: -368.245 where: short stacking energy: -167.183 Base-Backbone interact. energy: -3.855 local terms energy: -198.836745 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -40.535 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: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -560.840272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.840272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.840272 (E_RNA) where: Base-Base interactions energy: -360.328 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.630 local terms energy: -199.882110 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -47.732 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: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -519.544519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.544519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.544519 (E_RNA) where: Base-Base interactions energy: -345.255 where: short stacking energy: -138.715 Base-Backbone interact. energy: -0.234 local terms energy: -174.055176 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -16.797 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: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -534.955007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.955007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.955007 (E_RNA) where: Base-Base interactions energy: -341.833 where: short stacking energy: -172.856 Base-Backbone interact. energy: -2.219 local terms energy: -190.903724 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -39.102 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -46.097 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: 9 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -549.683534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.683534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.683534 (E_RNA) where: Base-Base interactions energy: -359.299 where: short stacking energy: -163.558 Base-Backbone interact. energy: -1.023 local terms energy: -189.361276 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -383.861281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.861281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.861281 (E_RNA) where: Base-Base interactions energy: -227.324 where: short stacking energy: -122.635 Base-Backbone interact. energy: -0.761 local terms energy: -155.776034 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -353.313432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.313432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.313432 (E_RNA) where: Base-Base interactions energy: -201.893 where: short stacking energy: -111.276 Base-Backbone interact. energy: -0.565 local terms energy: -150.855452 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -22.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -305.934756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.934756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.934756 (E_RNA) where: Base-Base interactions energy: -176.555 where: short stacking energy: -88.695 Base-Backbone interact. energy: -1.529 local terms energy: -127.850552 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -7.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -196.357138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.357138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.357138 (E_RNA) where: Base-Base interactions energy: -79.229 where: short stacking energy: -63.286 Base-Backbone interact. energy: -1.194 local terms energy: -115.933728 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: 5.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -197.569815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.569815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.569815 (E_RNA) where: Base-Base interactions energy: -80.409 where: short stacking energy: -45.192 Base-Backbone interact. energy: -2.189 local terms energy: -114.971989 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -13.945 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: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -615.536467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.536467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.536467 (E_RNA) where: Base-Base interactions energy: -395.366 where: short stacking energy: -201.937 Base-Backbone interact. energy: -0.414 local terms energy: -219.757174 where: bonds (distance) C4'-P energy: -45.332 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -60.119 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: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -578.760110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.760110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.760110 (E_RNA) where: Base-Base interactions energy: -375.764 where: short stacking energy: -172.832 Base-Backbone interact. energy: -0.245 local terms energy: -202.751026 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -41.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -539.984596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.984596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.984596 (E_RNA) where: Base-Base interactions energy: -345.690 where: short stacking energy: -161.230 Base-Backbone interact. energy: 1.381 local terms energy: -195.676089 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -38.935 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -43.361 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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -505.379944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.379944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.379944 (E_RNA) where: Base-Base interactions energy: -329.077 where: short stacking energy: -149.008 Base-Backbone interact. energy: -0.148 local terms energy: -176.155324 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -534.117715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.117715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.117715 (E_RNA) where: Base-Base interactions energy: -350.779 where: short stacking energy: -152.232 Base-Backbone interact. energy: -0.194 local terms energy: -183.144638 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -43.952 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: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -386.967143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.967143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.967143 (E_RNA) where: Base-Base interactions energy: -212.032 where: short stacking energy: -130.136 Base-Backbone interact. energy: -0.340 local terms energy: -174.595735 where: bonds (distance) C4'-P energy: -36.009 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -28.848 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: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -377.704227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.704227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.704227 (E_RNA) where: Base-Base interactions energy: -223.801 where: short stacking energy: -97.177 Base-Backbone interact. energy: 0.385 local terms energy: -154.287866 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -18.402 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: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -362.774134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.774134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.774134 (E_RNA) where: Base-Base interactions energy: -209.786 where: short stacking energy: -99.811 Base-Backbone interact. energy: -0.148 local terms energy: -152.840237 where: bonds (distance) C4'-P energy: -36.016 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -22.184 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: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -210.470976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.470976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.470976 (E_RNA) where: Base-Base interactions energy: -107.110 where: short stacking energy: -50.524 Base-Backbone interact. energy: -1.198 local terms energy: -102.162798 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: 2.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -177.196736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.196736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.196736 (E_RNA) where: Base-Base interactions energy: -55.561 where: short stacking energy: -40.095 Base-Backbone interact. energy: 0.619 local terms energy: -122.254667 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -1.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -627.798271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.798271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.798271 (E_RNA) where: Base-Base interactions energy: -402.320 where: short stacking energy: -212.163 Base-Backbone interact. energy: -0.623 local terms energy: -224.855773 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -61.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -547.647610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.647610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.647610 (E_RNA) where: Base-Base interactions energy: -367.994 where: short stacking energy: -167.163 Base-Backbone interact. energy: -2.757 local terms energy: -176.897275 where: bonds (distance) C4'-P energy: -37.464 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -558.855064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.855064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.855064 (E_RNA) where: Base-Base interactions energy: -360.051 where: short stacking energy: -190.565 Base-Backbone interact. energy: -0.270 local terms energy: -198.534668 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -551.365310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.365310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.365310 (E_RNA) where: Base-Base interactions energy: -361.721 where: short stacking energy: -167.846 Base-Backbone interact. energy: 1.306 local terms energy: -190.950209 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -44.633 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: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -506.422887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.422887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.422887 (E_RNA) where: Base-Base interactions energy: -318.337 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.943 local terms energy: -187.142979 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -39.493 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -433.730786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.730786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.730786 (E_RNA) where: Base-Base interactions energy: -280.014 where: short stacking energy: -125.947 Base-Backbone interact. energy: -0.207 local terms energy: -153.510472 where: bonds (distance) C4'-P energy: -35.269 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -21.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -382.301296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.301296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.301296 (E_RNA) where: Base-Base interactions energy: -230.708 where: short stacking energy: -115.377 Base-Backbone interact. energy: 2.879 local terms energy: -154.471823 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -36.834 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -20.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -349.522409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.522409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.522409 (E_RNA) where: Base-Base interactions energy: -209.591 where: short stacking energy: -107.819 Base-Backbone interact. energy: -1.725 local terms energy: -138.206360 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -21.554 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: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -208.436933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.436933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.436933 (E_RNA) where: Base-Base interactions energy: -83.860 where: short stacking energy: -78.318 Base-Backbone interact. energy: -0.056 local terms energy: -124.520954 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -2.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -203.407636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.407636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.407636 (E_RNA) where: Base-Base interactions energy: -82.919 where: short stacking energy: -62.683 Base-Backbone interact. energy: -0.915 local terms energy: -119.574062 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: 2.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -617.135196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.135196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.135196 (E_RNA) where: Base-Base interactions energy: -407.325 where: short stacking energy: -204.656 Base-Backbone interact. energy: -0.429 local terms energy: -209.381218 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -46.795 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -59.923 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: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -562.249732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.249732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.249732 (E_RNA) where: Base-Base interactions energy: -371.949 where: short stacking energy: -161.446 Base-Backbone interact. energy: 0.313 local terms energy: -190.613004 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -588.316116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.316116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.316116 (E_RNA) where: Base-Base interactions energy: -399.598 where: short stacking energy: -180.244 Base-Backbone interact. energy: -2.646 local terms energy: -186.072435 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -42.959 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: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -524.709449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.709449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.709449 (E_RNA) where: Base-Base interactions energy: -337.335 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.278 local terms energy: -187.096251 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -489.914574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.914574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.914574 (E_RNA) where: Base-Base interactions energy: -317.551 where: short stacking energy: -127.006 Base-Backbone interact. energy: -0.288 local terms energy: -172.075041 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -404.427512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.427512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.427512 (E_RNA) where: Base-Base interactions energy: -248.451 where: short stacking energy: -116.437 Base-Backbone interact. energy: -1.137 local terms energy: -154.839028 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -24.314 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: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -375.080756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.080756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.080756 (E_RNA) where: Base-Base interactions energy: -216.778 where: short stacking energy: -115.993 Base-Backbone interact. energy: -1.476 local terms energy: -156.827272 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -354.485230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.485230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.485230 (E_RNA) where: Base-Base interactions energy: -214.204 where: short stacking energy: -102.562 Base-Backbone interact. energy: -1.416 local terms energy: -138.866109 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -43.035 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -18.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -194.969725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.969725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.969725 (E_RNA) where: Base-Base interactions energy: -60.689 where: short stacking energy: -51.373 Base-Backbone interact. energy: 0.824 local terms energy: -135.104436 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -3.300 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: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -193.096079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.096079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.096079 (E_RNA) where: Base-Base interactions energy: -74.550 where: short stacking energy: -74.004 Base-Backbone interact. energy: -0.443 local terms energy: -118.103417 where: bonds (distance) C4'-P energy: -40.651 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: 4.057 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: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -624.928093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.928093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.928093 (E_RNA) where: Base-Base interactions energy: -416.254 where: short stacking energy: -206.869 Base-Backbone interact. energy: -0.290 local terms energy: -208.384530 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -38.641 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -54.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -585.880218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.880218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.880218 (E_RNA) where: Base-Base interactions energy: -392.792 where: short stacking energy: -173.226 Base-Backbone interact. energy: 1.107 local terms energy: -194.194566 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -44.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -530.969612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.969612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.969612 (E_RNA) where: Base-Base interactions energy: -339.583 where: short stacking energy: -152.402 Base-Backbone interact. energy: 0.252 local terms energy: -191.638505 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -38.426 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: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -523.344243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.344243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.344243 (E_RNA) where: Base-Base interactions energy: -331.367 where: short stacking energy: -163.305 Base-Backbone interact. energy: 1.803 local terms energy: -193.780590 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -39.834 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: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -507.039436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.039436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.039436 (E_RNA) where: Base-Base interactions energy: -319.558 where: short stacking energy: -162.838 Base-Backbone interact. energy: 0.235 local terms energy: -187.716466 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -43.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -425.004414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.004414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.004414 (E_RNA) where: Base-Base interactions energy: -263.538 where: short stacking energy: -144.239 Base-Backbone interact. energy: -1.327 local terms energy: -160.139074 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -31.578 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: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -401.390755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.390755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.390755 (E_RNA) where: Base-Base interactions energy: -238.659 where: short stacking energy: -125.790 Base-Backbone interact. energy: -0.834 local terms energy: -161.897161 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -25.099 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: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -351.500007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.500007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.500007 (E_RNA) where: Base-Base interactions energy: -198.576 where: short stacking energy: -100.419 Base-Backbone interact. energy: 1.334 local terms energy: -154.257654 where: bonds (distance) C4'-P energy: -37.656 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -15.476 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: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -197.997839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.997839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.997839 (E_RNA) where: Base-Base interactions energy: -71.786 where: short stacking energy: -47.430 Base-Backbone interact. energy: -0.641 local terms energy: -125.571146 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: 1.522 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: 15 Temperature: 1.350000 Total energy: -193.296831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.296831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.296831 (E_RNA) where: Base-Base interactions energy: -63.989 where: short stacking energy: -55.039 Base-Backbone interact. energy: -1.056 local terms energy: -128.252494 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: 0.328 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: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -631.009274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.009274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.009274 (E_RNA) where: Base-Base interactions energy: -421.222 where: short stacking energy: -198.605 Base-Backbone interact. energy: -1.842 local terms energy: -207.944931 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -50.857 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: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -608.996643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.996643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.996643 (E_RNA) where: Base-Base interactions energy: -393.330 where: short stacking energy: -184.895 Base-Backbone interact. energy: -1.093 local terms energy: -214.573452 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -58.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -546.723538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.723538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.723538 (E_RNA) where: Base-Base interactions energy: -369.372 where: short stacking energy: -159.224 Base-Backbone interact. energy: -1.341 local terms energy: -176.011050 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -26.708 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -512.452658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.452658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.452658 (E_RNA) where: Base-Base interactions energy: -334.184 where: short stacking energy: -141.314 Base-Backbone interact. energy: -1.715 local terms energy: -176.553432 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -32.147 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: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -500.454241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.454241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.454241 (E_RNA) where: Base-Base interactions energy: -323.096 where: short stacking energy: -150.991 Base-Backbone interact. energy: -1.799 local terms energy: -175.559336 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -405.063181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.063181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.063181 (E_RNA) where: Base-Base interactions energy: -247.049 where: short stacking energy: -121.630 Base-Backbone interact. energy: -0.133 local terms energy: -157.881349 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -38.583 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -22.289 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: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -434.660943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.660943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.660943 (E_RNA) where: Base-Base interactions energy: -262.552 where: short stacking energy: -125.340 Base-Backbone interact. energy: -1.113 local terms energy: -170.995634 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -339.130004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.130004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.130004 (E_RNA) where: Base-Base interactions energy: -204.709 where: short stacking energy: -113.501 Base-Backbone interact. energy: 0.403 local terms energy: -134.824001 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -214.275968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.275968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.275968 (E_RNA) where: Base-Base interactions energy: -103.980 where: short stacking energy: -59.004 Base-Backbone interact. energy: -0.085 local terms energy: -110.210850 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -1.973 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: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -189.234879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.234879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.234879 (E_RNA) where: Base-Base interactions energy: -79.705 where: short stacking energy: -50.961 Base-Backbone interact. energy: -0.617 local terms energy: -108.913092 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -634.264686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.264686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.264686 (E_RNA) where: Base-Base interactions energy: -425.927 where: short stacking energy: -206.044 Base-Backbone interact. energy: -0.428 local terms energy: -207.910397 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -54.912 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: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -603.669127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.669127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.669127 (E_RNA) where: Base-Base interactions energy: -410.255 where: short stacking energy: -173.203 Base-Backbone interact. energy: -0.041 local terms energy: -193.372817 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -36.218 tors. eta vs tors. theta energy: -41.266 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: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -575.482283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.482283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.482283 (E_RNA) where: Base-Base interactions energy: -381.785 where: short stacking energy: -173.902 Base-Backbone interact. energy: -0.552 local terms energy: -193.145482 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -513.325333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.325333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.325333 (E_RNA) where: Base-Base interactions energy: -311.602 where: short stacking energy: -156.283 Base-Backbone interact. energy: -0.668 local terms energy: -201.055434 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -493.979825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.979825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.979825 (E_RNA) where: Base-Base interactions energy: -310.935 where: short stacking energy: -145.209 Base-Backbone interact. energy: -1.187 local terms energy: -181.857613 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -37.742 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -444.484061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.484061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.484061 (E_RNA) where: Base-Base interactions energy: -272.529 where: short stacking energy: -147.652 Base-Backbone interact. energy: 1.640 local terms energy: -173.594821 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -415.320753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.320753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.320753 (E_RNA) where: Base-Base interactions energy: -251.067 where: short stacking energy: -127.427 Base-Backbone interact. energy: 0.135 local terms energy: -164.389538 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -340.159277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.159277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.159277 (E_RNA) where: Base-Base interactions energy: -199.799 where: short stacking energy: -108.276 Base-Backbone interact. energy: 1.333 local terms energy: -141.693606 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -18.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -268.291332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.291332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.291332 (E_RNA) where: Base-Base interactions energy: -128.360 where: short stacking energy: -84.719 Base-Backbone interact. energy: -0.549 local terms energy: -139.382627 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -1.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -181.973250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.973250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.973250 (E_RNA) where: Base-Base interactions energy: -72.843 where: short stacking energy: -67.519 Base-Backbone interact. energy: 1.062 local terms energy: -110.191971 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: 0.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -631.461989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.461989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.461989 (E_RNA) where: Base-Base interactions energy: -423.145 where: short stacking energy: -196.291 Base-Backbone interact. energy: -1.316 local terms energy: -207.001495 where: bonds (distance) C4'-P energy: -41.322 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -597.944027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.944027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.944027 (E_RNA) where: Base-Base interactions energy: -391.713 where: short stacking energy: -189.688 Base-Backbone interact. energy: -1.213 local terms energy: -205.017836 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -568.501674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.501674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.501674 (E_RNA) where: Base-Base interactions energy: -382.457 where: short stacking energy: -169.260 Base-Backbone interact. energy: -1.387 local terms energy: -184.657713 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -42.702 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: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -551.996042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.996042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.996042 (E_RNA) where: Base-Base interactions energy: -370.174 where: short stacking energy: -167.926 Base-Backbone interact. energy: -0.413 local terms energy: -181.409378 where: bonds (distance) C4'-P energy: -36.568 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -43.845 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: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -442.619784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.619784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.619784 (E_RNA) where: Base-Base interactions energy: -286.340 where: short stacking energy: -130.261 Base-Backbone interact. energy: -1.387 local terms energy: -154.892752 where: bonds (distance) C4'-P energy: -34.089 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -25.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -403.590809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.590809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.590809 (E_RNA) where: Base-Base interactions energy: -256.859 where: short stacking energy: -142.449 Base-Backbone interact. energy: -0.275 local terms energy: -146.457327 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -20.522 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: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -398.102329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.102329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.102329 (E_RNA) where: Base-Base interactions energy: -232.535 where: short stacking energy: -93.903 Base-Backbone interact. energy: -0.453 local terms energy: -165.113973 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -23.018 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: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -335.209893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.209893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.209893 (E_RNA) where: Base-Base interactions energy: -186.596 where: short stacking energy: -103.897 Base-Backbone interact. energy: -0.664 local terms energy: -147.949669 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -13.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -213.219915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.219915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.219915 (E_RNA) where: Base-Base interactions energy: -101.030 where: short stacking energy: -52.286 Base-Backbone interact. energy: -1.802 local terms energy: -110.388509 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -39.716 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: 11.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -265.078668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.078668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.078668 (E_RNA) where: Base-Base interactions energy: -142.526 where: short stacking energy: -77.478 Base-Backbone interact. energy: 2.980 local terms energy: -125.533122 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -36.070 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -9.840 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: 9 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -617.455812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.455812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.455812 (E_RNA) where: Base-Base interactions energy: -393.942 where: short stacking energy: -180.040 Base-Backbone interact. energy: 1.004 local terms energy: -224.517614 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -566.837300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.837300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.837300 (E_RNA) where: Base-Base interactions energy: -376.372 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.845 local terms energy: -189.620947 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -28.922 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -563.454754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.454754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.454754 (E_RNA) where: Base-Base interactions energy: -359.053 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.137 local terms energy: -204.264667 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -46.866 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -554.630814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.630814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.630814 (E_RNA) where: Base-Base interactions energy: -368.374 where: short stacking energy: -171.525 Base-Backbone interact. energy: 0.529 local terms energy: -186.785593 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -464.001572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.001572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.001572 (E_RNA) where: Base-Base interactions energy: -302.875 where: short stacking energy: -128.209 Base-Backbone interact. energy: -0.576 local terms energy: -160.551108 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -25.714 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: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -396.856682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.856682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.856682 (E_RNA) where: Base-Base interactions energy: -234.537 where: short stacking energy: -108.066 Base-Backbone interact. energy: -2.955 local terms energy: -159.364762 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -18.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -379.396962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.396962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.396962 (E_RNA) where: Base-Base interactions energy: -222.570 where: short stacking energy: -121.057 Base-Backbone interact. energy: -0.482 local terms energy: -156.344322 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -354.983313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.983313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.983313 (E_RNA) where: Base-Base interactions energy: -214.484 where: short stacking energy: -95.557 Base-Backbone interact. energy: 3.197 local terms energy: -143.696351 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -14.457 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: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -201.759277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.759277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.759277 (E_RNA) where: Base-Base interactions energy: -75.953 where: short stacking energy: -69.753 Base-Backbone interact. energy: 0.648 local terms energy: -126.454131 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -3.900 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: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -249.176738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.176738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.176738 (E_RNA) where: Base-Base interactions energy: -132.161 where: short stacking energy: -78.497 Base-Backbone interact. energy: 2.731 local terms energy: -119.746623 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -4.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -644.688209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.688209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.688209 (E_RNA) where: Base-Base interactions energy: -439.127 where: short stacking energy: -188.031 Base-Backbone interact. energy: -1.977 local terms energy: -203.584061 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -565.945554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.945554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.945554 (E_RNA) where: Base-Base interactions energy: -375.873 where: short stacking energy: -156.987 Base-Backbone interact. energy: 1.383 local terms energy: -191.456007 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -42.227 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: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -572.086907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.086907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.086907 (E_RNA) where: Base-Base interactions energy: -376.248 where: short stacking energy: -190.450 Base-Backbone interact. energy: -0.349 local terms energy: -195.489584 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -41.061 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -542.038705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.038705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.038705 (E_RNA) where: Base-Base interactions energy: -351.307 where: short stacking energy: -159.478 Base-Backbone interact. energy: -0.169 local terms energy: -190.562630 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -28.244 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: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -504.542621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.542621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.542621 (E_RNA) where: Base-Base interactions energy: -318.766 where: short stacking energy: -152.562 Base-Backbone interact. energy: -2.084 local terms energy: -183.692447 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -40.271 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: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -433.497923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.497923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.497923 (E_RNA) where: Base-Base interactions energy: -278.826 where: short stacking energy: -135.456 Base-Backbone interact. energy: 0.044 local terms energy: -154.715681 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -26.408 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: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -352.548160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.548160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.548160 (E_RNA) where: Base-Base interactions energy: -195.850 where: short stacking energy: -110.801 Base-Backbone interact. energy: -1.336 local terms energy: -155.361788 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -37.618 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -27.878 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: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -355.104420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.104420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.104420 (E_RNA) where: Base-Base interactions energy: -216.646 where: short stacking energy: -115.133 Base-Backbone interact. energy: -0.321 local terms energy: -138.137098 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -17.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -269.115715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.115715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.115715 (E_RNA) where: Base-Base interactions energy: -123.302 where: short stacking energy: -73.304 Base-Backbone interact. energy: 0.101 local terms energy: -145.913996 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -8.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -177.030351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.030351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.030351 (E_RNA) where: Base-Base interactions energy: -59.769 where: short stacking energy: -57.742 Base-Backbone interact. energy: -0.324 local terms energy: -116.937820 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -40.426 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: 0.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -663.992168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.992168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.992168 (E_RNA) where: Base-Base interactions energy: -455.885 where: short stacking energy: -192.817 Base-Backbone interact. energy: 0.033 local terms energy: -208.140119 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -50.398 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -52.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -587.216457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.216457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.216457 (E_RNA) where: Base-Base interactions energy: -377.799 where: short stacking energy: -177.457 Base-Backbone interact. energy: -0.604 local terms energy: -208.813772 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -559.000059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.000059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.000059 (E_RNA) where: Base-Base interactions energy: -379.659 where: short stacking energy: -179.020 Base-Backbone interact. energy: 1.666 local terms energy: -181.007614 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -41.004 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -48.863 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: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -554.968563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.968563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.968563 (E_RNA) where: Base-Base interactions energy: -375.425 where: short stacking energy: -175.749 Base-Backbone interact. energy: -0.764 local terms energy: -178.778967 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -37.371 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -24.136 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: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -490.977483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.977483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.977483 (E_RNA) where: Base-Base interactions energy: -326.276 where: short stacking energy: -135.128 Base-Backbone interact. energy: -1.462 local terms energy: -163.239641 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -33.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -472.256112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.256112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.256112 (E_RNA) where: Base-Base interactions energy: -288.592 where: short stacking energy: -137.002 Base-Backbone interact. energy: -0.790 local terms energy: -182.874792 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -36.136 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -377.476306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.476306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.476306 (E_RNA) where: Base-Base interactions energy: -228.572 where: short stacking energy: -106.265 Base-Backbone interact. energy: -0.317 local terms energy: -148.586712 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -12.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -408.182052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.182052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.182052 (E_RNA) where: Base-Base interactions energy: -264.132 where: short stacking energy: -114.764 Base-Backbone interact. energy: 3.035 local terms energy: -147.084864 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -39.176 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -275.614862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.614862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.614862 (E_RNA) where: Base-Base interactions energy: -144.108 where: short stacking energy: -73.964 Base-Backbone interact. energy: 0.699 local terms energy: -132.206209 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -4.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -188.895375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.895375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.895375 (E_RNA) where: Base-Base interactions energy: -69.958 where: short stacking energy: -39.862 Base-Backbone interact. energy: 0.729 local terms energy: -119.666811 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -4.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -651.372571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.372571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.372571 (E_RNA) where: Base-Base interactions energy: -432.146 where: short stacking energy: -193.114 Base-Backbone interact. energy: -1.472 local terms energy: -217.754122 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -46.234 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -602.282815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.282815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.282815 (E_RNA) where: Base-Base interactions energy: -404.786 where: short stacking energy: -199.651 Base-Backbone interact. energy: -0.522 local terms energy: -196.975500 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -53.345 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: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -560.050424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.050424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.050424 (E_RNA) where: Base-Base interactions energy: -369.906 where: short stacking energy: -159.426 Base-Backbone interact. energy: -0.043 local terms energy: -190.101575 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -29.577 tors. eta vs tors. theta energy: -43.089 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: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -537.622568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.622568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.622568 (E_RNA) where: Base-Base interactions energy: -349.061 where: short stacking energy: -169.647 Base-Backbone interact. energy: 0.414 local terms energy: -188.975736 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -465.977047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.977047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.977047 (E_RNA) where: Base-Base interactions energy: -302.302 where: short stacking energy: -132.330 Base-Backbone interact. energy: -1.916 local terms energy: -161.758655 where: bonds (distance) C4'-P energy: -34.214 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -30.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -470.726910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.726910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.726910 (E_RNA) where: Base-Base interactions energy: -309.566 where: short stacking energy: -125.889 Base-Backbone interact. energy: -0.140 local terms energy: -161.020493 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -23.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -414.007833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.007833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.007833 (E_RNA) where: Base-Base interactions energy: -244.058 where: short stacking energy: -118.781 Base-Backbone interact. energy: -0.103 local terms energy: -169.846787 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -36.104 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -29.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -410.499057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.499057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.499057 (E_RNA) where: Base-Base interactions energy: -265.875 where: short stacking energy: -114.597 Base-Backbone interact. energy: 4.583 local terms energy: -149.207194 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -19.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -216.119290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.119290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.119290 (E_RNA) where: Base-Base interactions energy: -88.958 where: short stacking energy: -79.458 Base-Backbone interact. energy: 0.094 local terms energy: -127.254531 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -261.896601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.896601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.896601 (E_RNA) where: Base-Base interactions energy: -130.241 where: short stacking energy: -80.574 Base-Backbone interact. energy: -0.299 local terms energy: -131.357117 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -14.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -645.592035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.592035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.592035 (E_RNA) where: Base-Base interactions energy: -438.815 where: short stacking energy: -195.860 Base-Backbone interact. energy: -1.989 local terms energy: -204.788312 where: bonds (distance) C4'-P energy: -39.114 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -580.459484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.459484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.459484 (E_RNA) where: Base-Base interactions energy: -388.905 where: short stacking energy: -172.501 Base-Backbone interact. energy: -0.691 local terms energy: -190.862745 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -43.043 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -589.639984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.639984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.639984 (E_RNA) where: Base-Base interactions energy: -384.286 where: short stacking energy: -185.763 Base-Backbone interact. energy: -0.272 local terms energy: -205.081872 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -53.180 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: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -531.561891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.561891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.561891 (E_RNA) where: Base-Base interactions energy: -344.113 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.151 local terms energy: -187.298026 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -41.610 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: 23 Temperature: 1.100000 Total energy: -527.058107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.058107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.058107 (E_RNA) where: Base-Base interactions energy: -341.548 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.048 local terms energy: -185.461836 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -38.993 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -476.332857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.332857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.332857 (E_RNA) where: Base-Base interactions energy: -293.580 where: short stacking energy: -141.824 Base-Backbone interact. energy: -2.030 local terms energy: -180.722789 where: bonds (distance) C4'-P energy: -35.825 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -40.635 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -431.040983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.040983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.040983 (E_RNA) where: Base-Base interactions energy: -261.126 where: short stacking energy: -134.016 Base-Backbone interact. energy: -0.333 local terms energy: -169.581799 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -38.002 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -23.885 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: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -396.463776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.463776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.463776 (E_RNA) where: Base-Base interactions energy: -253.478 where: short stacking energy: -119.329 Base-Backbone interact. energy: -0.806 local terms energy: -142.179778 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -14.972 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: 23 Temperature: 1.300000 Total energy: -230.397295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.397295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.397295 (E_RNA) where: Base-Base interactions energy: -97.752 where: short stacking energy: -70.140 Base-Backbone interact. energy: -0.155 local terms energy: -132.490638 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -10.305 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: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -215.932646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.932646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.932646 (E_RNA) where: Base-Base interactions energy: -103.525 where: short stacking energy: -64.427 Base-Backbone interact. energy: -0.456 local terms energy: -111.952420 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -3.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -648.403564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.403564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.403564 (E_RNA) where: Base-Base interactions energy: -440.214 where: short stacking energy: -194.294 Base-Backbone interact. energy: -1.879 local terms energy: -206.310955 where: bonds (distance) C4'-P energy: -41.200 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -51.255 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -576.571310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.571310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.571310 (E_RNA) where: Base-Base interactions energy: -387.058 where: short stacking energy: -149.647 Base-Backbone interact. energy: -1.282 local terms energy: -188.231355 where: bonds (distance) C4'-P energy: -37.737 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -41.131 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: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -602.123183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.123183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.123183 (E_RNA) where: Base-Base interactions energy: -394.226 where: short stacking energy: -183.868 Base-Backbone interact. energy: -0.492 local terms energy: -207.405394 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -49.668 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: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -543.825748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.825748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.825748 (E_RNA) where: Base-Base interactions energy: -353.415 where: short stacking energy: -169.897 Base-Backbone interact. energy: -0.784 local terms energy: -189.626677 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -39.443 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: 24 Temperature: 1.100000 Total energy: -531.330354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.330354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.330354 (E_RNA) where: Base-Base interactions energy: -351.056 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.399 local terms energy: -179.875452 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -40.113 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: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -465.993840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.993840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.993840 (E_RNA) where: Base-Base interactions energy: -300.844 where: short stacking energy: -133.239 Base-Backbone interact. energy: -0.918 local terms energy: -164.231587 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -39.012 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: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -442.042488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.042488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.042488 (E_RNA) where: Base-Base interactions energy: -275.348 where: short stacking energy: -137.431 Base-Backbone interact. energy: -0.563 local terms energy: -166.130858 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -32.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -367.293632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.293632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.293632 (E_RNA) where: Base-Base interactions energy: -233.255 where: short stacking energy: -99.440 Base-Backbone interact. energy: -0.595 local terms energy: -133.442941 where: bonds (distance) C4'-P energy: -36.937 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -22.741 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: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -228.215592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.215592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.215592 (E_RNA) where: Base-Base interactions energy: -96.261 where: short stacking energy: -67.067 Base-Backbone interact. energy: -0.902 local terms energy: -131.051863 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -23.071 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: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -215.019159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.019159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.019159 (E_RNA) where: Base-Base interactions energy: -105.484 where: short stacking energy: -64.432 Base-Backbone interact. energy: -0.618 local terms energy: -108.916769 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -5.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -648.066319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.066319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.066319 (E_RNA) where: Base-Base interactions energy: -444.939 where: short stacking energy: -193.412 Base-Backbone interact. energy: -1.494 local terms energy: -201.633538 where: bonds (distance) C4'-P energy: -36.873 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -47.383 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: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -578.869241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.869241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.869241 (E_RNA) where: Base-Base interactions energy: -380.322 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.862 local terms energy: -197.685790 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -38.063 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -45.991 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: 25 Temperature: 1.000000 Total energy: -583.809736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.809736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.809736 (E_RNA) where: Base-Base interactions energy: -389.717 where: short stacking energy: -184.225 Base-Backbone interact. energy: -0.500 local terms energy: -193.593268 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -51.165 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: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -521.080101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.080101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.080101 (E_RNA) where: Base-Base interactions energy: -354.114 where: short stacking energy: -166.140 Base-Backbone interact. energy: -1.718 local terms energy: -165.248714 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -553.587758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.587758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.587758 (E_RNA) where: Base-Base interactions energy: -367.911 where: short stacking energy: -155.840 Base-Backbone interact. energy: -0.123 local terms energy: -185.553047 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -459.195865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.195865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.195865 (E_RNA) where: Base-Base interactions energy: -290.908 where: short stacking energy: -127.276 Base-Backbone interact. energy: -0.899 local terms energy: -167.388410 where: bonds (distance) C4'-P energy: -43.013 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -22.065 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: 25 Temperature: 1.200000 Total energy: -419.075820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.075820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.075820 (E_RNA) where: Base-Base interactions energy: -270.728 where: short stacking energy: -137.518 Base-Backbone interact. energy: 0.416 local terms energy: -148.763988 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -374.002533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.002533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.002533 (E_RNA) where: Base-Base interactions energy: -235.443 where: short stacking energy: -96.988 Base-Backbone interact. energy: -1.942 local terms energy: -136.617749 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -8.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -308.685979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.685979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.685979 (E_RNA) where: Base-Base interactions energy: -154.733 where: short stacking energy: -70.047 Base-Backbone interact. energy: 0.073 local terms energy: -154.026551 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -9.290 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: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -180.759557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.759557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.759557 (E_RNA) where: Base-Base interactions energy: -75.321 where: short stacking energy: -52.763 Base-Backbone interact. energy: 1.480 local terms energy: -106.918799 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: 14.287 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: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -656.847741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.847741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.847741 (E_RNA) where: Base-Base interactions energy: -444.754 where: short stacking energy: -188.030 Base-Backbone interact. energy: -2.050 local terms energy: -210.043502 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -45.972 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -49.166 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: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -570.967291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.967291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.967291 (E_RNA) where: Base-Base interactions energy: -373.399 where: short stacking energy: -159.786 Base-Backbone interact. energy: 0.561 local terms energy: -198.129494 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -47.439 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: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -574.325813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.325813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.325813 (E_RNA) where: Base-Base interactions energy: -394.322 where: short stacking energy: -168.795 Base-Backbone interact. energy: 1.507 local terms energy: -181.510199 where: bonds (distance) C4'-P energy: -37.497 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -37.616 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -576.306598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.306598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.306598 (E_RNA) where: Base-Base interactions energy: -392.596 where: short stacking energy: -180.225 Base-Backbone interact. energy: 2.590 local terms energy: -186.300971 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -38.068 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -48.151 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: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -576.948392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.948392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.948392 (E_RNA) where: Base-Base interactions energy: -389.573 where: short stacking energy: -165.885 Base-Backbone interact. energy: -2.973 local terms energy: -184.402453 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -470.580606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.580606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.580606 (E_RNA) where: Base-Base interactions energy: -295.333 where: short stacking energy: -128.342 Base-Backbone interact. energy: -0.866 local terms energy: -174.380891 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -422.979767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.979767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.979767 (E_RNA) where: Base-Base interactions energy: -265.072 where: short stacking energy: -120.923 Base-Backbone interact. energy: -1.080 local terms energy: -156.827913 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -37.017 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -415.103504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.103504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.103504 (E_RNA) where: Base-Base interactions energy: -279.324 where: short stacking energy: -127.349 Base-Backbone interact. energy: -0.047 local terms energy: -135.732563 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -20.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -291.463784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.463784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.463784 (E_RNA) where: Base-Base interactions energy: -158.973 where: short stacking energy: -74.326 Base-Backbone interact. energy: -1.644 local terms energy: -130.846330 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -4.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -184.134743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.134743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.134743 (E_RNA) where: Base-Base interactions energy: -68.668 where: short stacking energy: -68.668 Base-Backbone interact. energy: -1.262 local terms energy: -114.205518 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -661.776767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.776767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.776767 (E_RNA) where: Base-Base interactions energy: -458.017 where: short stacking energy: -168.412 Base-Backbone interact. energy: 2.318 local terms energy: -206.077687 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -39.827 tors. eta vs tors. theta energy: -43.267 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: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -580.163686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.163686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.163686 (E_RNA) where: Base-Base interactions energy: -383.451 where: short stacking energy: -180.222 Base-Backbone interact. energy: -0.407 local terms energy: -196.305927 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -45.424 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: 27 Temperature: 1.000000 Total energy: -585.812868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.812868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.812868 (E_RNA) where: Base-Base interactions energy: -382.605 where: short stacking energy: -174.407 Base-Backbone interact. energy: -3.489 local terms energy: -199.719113 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -43.532 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: 4, replica: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -593.890300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.890300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.890300 (E_RNA) where: Base-Base interactions energy: -388.597 where: short stacking energy: -163.885 Base-Backbone interact. energy: 1.093 local terms energy: -206.386405 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -46.063 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: 27 Temperature: 1.100000 Total energy: -565.178082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.178082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.178082 (E_RNA) where: Base-Base interactions energy: -364.097 where: short stacking energy: -178.119 Base-Backbone interact. energy: 1.070 local terms energy: -202.151143 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -50.288 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: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -454.107499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.107499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.107499 (E_RNA) where: Base-Base interactions energy: -288.019 where: short stacking energy: -145.583 Base-Backbone interact. energy: 0.991 local terms energy: -167.079083 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -27.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -432.042431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.042431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.042431 (E_RNA) where: Base-Base interactions energy: -276.543 where: short stacking energy: -117.764 Base-Backbone interact. energy: -1.892 local terms energy: -153.606785 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -19.456 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: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -369.449522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.449522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.449522 (E_RNA) where: Base-Base interactions energy: -238.979 where: short stacking energy: -101.717 Base-Backbone interact. energy: -2.125 local terms energy: -128.345893 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -12.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -272.084409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.084409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.084409 (E_RNA) where: Base-Base interactions energy: -142.954 where: short stacking energy: -89.833 Base-Backbone interact. energy: 0.184 local terms energy: -129.314882 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -6.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -210.809562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.809562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.809562 (E_RNA) where: Base-Base interactions energy: -95.872 where: short stacking energy: -51.843 Base-Backbone interact. energy: 0.299 local terms energy: -115.236729 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: 2.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -659.053425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.053425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.053425 (E_RNA) where: Base-Base interactions energy: -467.149 where: short stacking energy: -184.073 Base-Backbone interact. energy: 1.015 local terms energy: -192.918949 where: bonds (distance) C4'-P energy: -34.171 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -589.400635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.400635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.400635 (E_RNA) where: Base-Base interactions energy: -386.140 where: short stacking energy: -174.428 Base-Backbone interact. energy: -2.193 local terms energy: -201.067311 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -51.668 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: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -617.041186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.041186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.041186 (E_RNA) where: Base-Base interactions energy: -408.323 where: short stacking energy: -183.897 Base-Backbone interact. energy: -0.725 local terms energy: -207.993077 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -53.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -551.050611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.050611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.050611 (E_RNA) where: Base-Base interactions energy: -362.688 where: short stacking energy: -139.452 Base-Backbone interact. energy: -0.264 local terms energy: -188.098620 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -560.617229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.617229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.617229 (E_RNA) where: Base-Base interactions energy: -360.933 where: short stacking energy: -175.952 Base-Backbone interact. energy: -0.315 local terms energy: -199.369500 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -449.406109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.406109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.406109 (E_RNA) where: Base-Base interactions energy: -281.995 where: short stacking energy: -149.532 Base-Backbone interact. energy: -0.073 local terms energy: -167.337976 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -416.207710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.207710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.207710 (E_RNA) where: Base-Base interactions energy: -258.598 where: short stacking energy: -135.302 Base-Backbone interact. energy: -0.939 local terms energy: -156.671025 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -31.840 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: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -398.661055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.661055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.661055 (E_RNA) where: Base-Base interactions energy: -229.355 where: short stacking energy: -102.138 Base-Backbone interact. energy: -0.765 local terms energy: -168.541334 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -21.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -190.914367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.914367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.914367 (E_RNA) where: Base-Base interactions energy: -81.109 where: short stacking energy: -71.422 Base-Backbone interact. energy: 0.317 local terms energy: -110.121876 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: 0.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -313.690377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.690377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.690377 (E_RNA) where: Base-Base interactions energy: -161.975 where: short stacking energy: -88.538 Base-Backbone interact. energy: 0.720 local terms energy: -152.434757 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -37.609 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -26.691 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: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -658.732312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.732312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.732312 (E_RNA) where: Base-Base interactions energy: -474.479 where: short stacking energy: -169.387 Base-Backbone interact. energy: -1.357 local terms energy: -182.896892 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -652.255697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.255697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.255697 (E_RNA) where: Base-Base interactions energy: -449.524 where: short stacking energy: -195.789 Base-Backbone interact. energy: -0.288 local terms energy: -202.443826 where: bonds (distance) C4'-P energy: -36.738 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -41.478 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -57.796 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: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -557.334860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.334860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.334860 (E_RNA) where: Base-Base interactions energy: -367.411 where: short stacking energy: -177.965 Base-Backbone interact. energy: -0.526 local terms energy: -189.398273 where: bonds (distance) C4'-P energy: -34.174 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -44.806 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -550.522637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.522637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.522637 (E_RNA) where: Base-Base interactions energy: -375.839 where: short stacking energy: -140.979 Base-Backbone interact. energy: -1.113 local terms energy: -173.569948 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -31.239 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: 29 Temperature: 1.100000 Total energy: -558.699643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.699643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.699643 (E_RNA) where: Base-Base interactions energy: -357.708 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.814 local terms energy: -200.178148 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -51.346 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: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -450.110744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.110744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.110744 (E_RNA) where: Base-Base interactions energy: -277.155 where: short stacking energy: -144.140 Base-Backbone interact. energy: -0.594 local terms energy: -172.362468 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -28.336 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: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -389.928623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.928623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.928623 (E_RNA) where: Base-Base interactions energy: -244.359 where: short stacking energy: -107.964 Base-Backbone interact. energy: 0.849 local terms energy: -146.418312 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -22.241 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: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -416.948142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.948142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.948142 (E_RNA) where: Base-Base interactions energy: -259.830 where: short stacking energy: -120.099 Base-Backbone interact. energy: -1.505 local terms energy: -155.613213 where: bonds (distance) C4'-P energy: -37.332 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -174.803251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.803251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.803251 (E_RNA) where: Base-Base interactions energy: -61.061 where: short stacking energy: -55.635 Base-Backbone interact. energy: -0.583 local terms energy: -113.158652 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: 3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -278.507833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.507833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.507833 (E_RNA) where: Base-Base interactions energy: -151.754 where: short stacking energy: -78.897 Base-Backbone interact. energy: -1.132 local terms energy: -125.622241 where: bonds (distance) C4'-P energy: -39.319 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -6.263 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: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -671.540445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.540445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.540445 (E_RNA) where: Base-Base interactions energy: -466.446 where: short stacking energy: -193.660 Base-Backbone interact. energy: -0.861 local terms energy: -204.233539 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -34.243 flat angles C4'-P-C4' energy: -47.357 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -55.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -645.990173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.990173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.990173 (E_RNA) where: Base-Base interactions energy: -447.487 where: short stacking energy: -179.143 Base-Backbone interact. energy: -3.036 local terms energy: -195.466529 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -561.665952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.665952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.665952 (E_RNA) where: Base-Base interactions energy: -360.109 where: short stacking energy: -152.483 Base-Backbone interact. energy: -0.883 local terms energy: -200.673637 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -550.194656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.194656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.194656 (E_RNA) where: Base-Base interactions energy: -355.381 where: short stacking energy: -175.782 Base-Backbone interact. energy: -1.077 local terms energy: -193.736638 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -35.594 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -528.023029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.023029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.023029 (E_RNA) where: Base-Base interactions energy: -352.293 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.118 local terms energy: -175.611695 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -45.801 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: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -461.352595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.352595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.352595 (E_RNA) where: Base-Base interactions energy: -283.182 where: short stacking energy: -131.240 Base-Backbone interact. energy: -2.102 local terms energy: -176.068652 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -419.089324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.089324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.089324 (E_RNA) where: Base-Base interactions energy: -266.146 where: short stacking energy: -119.497 Base-Backbone interact. energy: -1.144 local terms energy: -151.799594 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -36.380 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -21.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -408.009430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.009430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.009430 (E_RNA) where: Base-Base interactions energy: -242.343 where: short stacking energy: -117.663 Base-Backbone interact. energy: 0.653 local terms energy: -166.319899 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -24.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -251.325899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.325899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.325899 (E_RNA) where: Base-Base interactions energy: -118.654 where: short stacking energy: -69.078 Base-Backbone interact. energy: -1.284 local terms energy: -131.388351 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -38.976 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -0.983 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: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -196.563739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.563739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.563739 (E_RNA) where: Base-Base interactions energy: -71.437 where: short stacking energy: -56.021 Base-Backbone interact. energy: 0.247 local terms energy: -125.374049 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -10.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -678.708974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.708974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.708974 (E_RNA) where: Base-Base interactions energy: -459.449 where: short stacking energy: -199.528 Base-Backbone interact. energy: -0.100 local terms energy: -219.159404 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -59.947 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: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -644.116567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.116567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.116567 (E_RNA) where: Base-Base interactions energy: -436.566 where: short stacking energy: -165.036 Base-Backbone interact. energy: -3.441 local terms energy: -204.110322 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -585.887535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.887535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.887535 (E_RNA) where: Base-Base interactions energy: -394.242 where: short stacking energy: -145.914 Base-Backbone interact. energy: -2.217 local terms energy: -189.428457 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -41.694 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -556.184178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.184178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.184178 (E_RNA) where: Base-Base interactions energy: -357.988 where: short stacking energy: -169.432 Base-Backbone interact. energy: -0.453 local terms energy: -197.742788 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -519.996543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.996543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.996543 (E_RNA) where: Base-Base interactions energy: -333.675 where: short stacking energy: -158.680 Base-Backbone interact. energy: 0.199 local terms energy: -186.520062 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -40.811 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: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -463.996389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.996389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.996389 (E_RNA) where: Base-Base interactions energy: -292.078 where: short stacking energy: -152.266 Base-Backbone interact. energy: -0.435 local terms energy: -171.483891 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -41.835 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -33.129 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: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -399.029602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.029602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.029602 (E_RNA) where: Base-Base interactions energy: -257.198 where: short stacking energy: -110.059 Base-Backbone interact. energy: -0.237 local terms energy: -141.594342 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -14.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -409.282487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.282487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.282487 (E_RNA) where: Base-Base interactions energy: -250.066 where: short stacking energy: -121.487 Base-Backbone interact. energy: -0.777 local terms energy: -158.440134 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -27.926 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: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -264.896761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.896761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.896761 (E_RNA) where: Base-Base interactions energy: -140.019 where: short stacking energy: -82.789 Base-Backbone interact. energy: 2.047 local terms energy: -126.925556 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -4.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -176.589083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.589083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.589083 (E_RNA) where: Base-Base interactions energy: -72.187 where: short stacking energy: -53.805 Base-Backbone interact. energy: -0.337 local terms energy: -104.065222 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: 3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -669.625952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.625952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.625952 (E_RNA) where: Base-Base interactions energy: -462.279 where: short stacking energy: -180.196 Base-Backbone interact. energy: -1.305 local terms energy: -206.042337 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -644.803491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.803491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.803491 (E_RNA) where: Base-Base interactions energy: -443.297 where: short stacking energy: -185.692 Base-Backbone interact. energy: -0.815 local terms energy: -200.691571 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -39.316 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -48.633 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: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -577.249686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.249686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.249686 (E_RNA) where: Base-Base interactions energy: -403.733 where: short stacking energy: -149.755 Base-Backbone interact. energy: -2.104 local terms energy: -171.413228 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -36.984 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -549.915079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.915079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.915079 (E_RNA) where: Base-Base interactions energy: -363.263 where: short stacking energy: -158.637 Base-Backbone interact. energy: 0.764 local terms energy: -187.416140 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -39.834 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: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -534.194117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.194117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.194117 (E_RNA) where: Base-Base interactions energy: -354.664 where: short stacking energy: -172.350 Base-Backbone interact. energy: -1.607 local terms energy: -177.923151 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -39.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -465.427248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.427248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.427248 (E_RNA) where: Base-Base interactions energy: -294.046 where: short stacking energy: -144.702 Base-Backbone interact. energy: 0.577 local terms energy: -171.957994 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -426.194002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.194002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.194002 (E_RNA) where: Base-Base interactions energy: -269.493 where: short stacking energy: -121.230 Base-Backbone interact. energy: -1.934 local terms energy: -154.767566 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -382.836275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.836275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.836275 (E_RNA) where: Base-Base interactions energy: -239.157 where: short stacking energy: -116.626 Base-Backbone interact. energy: 1.537 local terms energy: -145.216623 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -16.032 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: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -261.016739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.016739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.016739 (E_RNA) where: Base-Base interactions energy: -141.022 where: short stacking energy: -75.425 Base-Backbone interact. energy: -1.472 local terms energy: -118.522748 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -20.783 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: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -219.565472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.565472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.565472 (E_RNA) where: Base-Base interactions energy: -99.201 where: short stacking energy: -66.074 Base-Backbone interact. energy: 0.962 local terms energy: -121.326499 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: 7.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -674.062791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.062791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.062791 (E_RNA) where: Base-Base interactions energy: -462.473 where: short stacking energy: -192.751 Base-Backbone interact. energy: -1.183 local terms energy: -210.407462 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -664.707806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.707806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.707806 (E_RNA) where: Base-Base interactions energy: -458.993 where: short stacking energy: -196.543 Base-Backbone interact. energy: -0.791 local terms energy: -204.924302 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -56.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -581.310974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.310974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.310974 (E_RNA) where: Base-Base interactions energy: -388.855 where: short stacking energy: -141.577 Base-Backbone interact. energy: -0.283 local terms energy: -192.172834 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -574.131692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.131692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.131692 (E_RNA) where: Base-Base interactions energy: -385.744 where: short stacking energy: -169.379 Base-Backbone interact. energy: -1.175 local terms energy: -187.212444 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -41.830 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: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -531.880241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.880241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.880241 (E_RNA) where: Base-Base interactions energy: -355.777 where: short stacking energy: -152.776 Base-Backbone interact. energy: -0.736 local terms energy: -175.367034 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -457.441622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.441622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.441622 (E_RNA) where: Base-Base interactions energy: -278.760 where: short stacking energy: -141.871 Base-Backbone interact. energy: 0.244 local terms energy: -178.925134 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -32.029 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: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -454.798040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.798040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.798040 (E_RNA) where: Base-Base interactions energy: -292.234 where: short stacking energy: -126.547 Base-Backbone interact. energy: 1.087 local terms energy: -163.650937 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -22.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -401.558448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.558448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.558448 (E_RNA) where: Base-Base interactions energy: -251.777 where: short stacking energy: -119.507 Base-Backbone interact. energy: -0.940 local terms energy: -148.841334 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -37.620 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -23.562 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: 33 Temperature: 1.300000 Total energy: -273.280409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.280409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.280409 (E_RNA) where: Base-Base interactions energy: -143.811 where: short stacking energy: -72.189 Base-Backbone interact. energy: -0.311 local terms energy: -129.158517 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -2.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -204.546841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.546841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.546841 (E_RNA) where: Base-Base interactions energy: -87.845 where: short stacking energy: -55.156 Base-Backbone interact. energy: 0.457 local terms energy: -117.159415 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -669.026992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.026992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.026992 (E_RNA) where: Base-Base interactions energy: -471.475 where: short stacking energy: -189.114 Base-Backbone interact. energy: -0.992 local terms energy: -196.560320 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -659.578895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.578895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.578895 (E_RNA) where: Base-Base interactions energy: -454.431 where: short stacking energy: -188.511 Base-Backbone interact. energy: -1.191 local terms energy: -203.957059 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -558.452129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.452129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.452129 (E_RNA) where: Base-Base interactions energy: -377.118 where: short stacking energy: -174.956 Base-Backbone interact. energy: -1.116 local terms energy: -180.217929 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -573.577263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.577263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.577263 (E_RNA) where: Base-Base interactions energy: -394.851 where: short stacking energy: -159.402 Base-Backbone interact. energy: -2.218 local terms energy: -176.509049 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -39.048 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -555.654588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.654588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.654588 (E_RNA) where: Base-Base interactions energy: -367.704 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.079 local terms energy: -187.871067 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -472.924059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.924059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.924059 (E_RNA) where: Base-Base interactions energy: -306.622 where: short stacking energy: -142.595 Base-Backbone interact. energy: -0.206 local terms energy: -166.096406 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -422.335554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.335554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.335554 (E_RNA) where: Base-Base interactions energy: -248.182 where: short stacking energy: -123.835 Base-Backbone interact. energy: -0.631 local terms energy: -173.523498 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -353.492393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.492393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.492393 (E_RNA) where: Base-Base interactions energy: -223.331 where: short stacking energy: -105.201 Base-Backbone interact. energy: 0.649 local terms energy: -130.810890 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -14.044 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: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -246.111261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.111261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.111261 (E_RNA) where: Base-Base interactions energy: -122.305 where: short stacking energy: -73.737 Base-Backbone interact. energy: 1.265 local terms energy: -125.071495 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -6.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -183.044861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.044861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.044861 (E_RNA) where: Base-Base interactions energy: -68.822 where: short stacking energy: -60.181 Base-Backbone interact. energy: 0.056 local terms energy: -114.278576 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -33.520 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: 4.220 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: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -668.623975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.623975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.623975 (E_RNA) where: Base-Base interactions energy: -458.242 where: short stacking energy: -170.176 Base-Backbone interact. energy: -1.307 local terms energy: -209.074613 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -49.101 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: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -664.005058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.005058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.005058 (E_RNA) where: Base-Base interactions energy: -450.379 where: short stacking energy: -197.103 Base-Backbone interact. energy: -0.774 local terms energy: -212.852185 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -45.309 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -57.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -573.203900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.203900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.203900 (E_RNA) where: Base-Base interactions energy: -394.277 where: short stacking energy: -171.638 Base-Backbone interact. energy: 1.235 local terms energy: -180.161790 where: bonds (distance) C4'-P energy: -38.010 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -571.713224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.713224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.713224 (E_RNA) where: Base-Base interactions energy: -380.746 where: short stacking energy: -173.159 Base-Backbone interact. energy: -0.153 local terms energy: -190.814446 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -39.264 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -48.133 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: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -534.040377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.040377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.040377 (E_RNA) where: Base-Base interactions energy: -356.734 where: short stacking energy: -133.095 Base-Backbone interact. energy: -2.051 local terms energy: -175.255466 where: bonds (distance) C4'-P energy: -39.481 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -25.704 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: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -479.136054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.136054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.136054 (E_RNA) where: Base-Base interactions energy: -318.626 where: short stacking energy: -139.227 Base-Backbone interact. energy: -1.085 local terms energy: -159.425089 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -438.420712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.420712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.420712 (E_RNA) where: Base-Base interactions energy: -271.164 where: short stacking energy: -136.067 Base-Backbone interact. energy: 1.901 local terms energy: -169.157354 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -383.550105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.550105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.550105 (E_RNA) where: Base-Base interactions energy: -233.027 where: short stacking energy: -110.726 Base-Backbone interact. energy: 0.639 local terms energy: -151.161623 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -27.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -267.455488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.455488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.455488 (E_RNA) where: Base-Base interactions energy: -132.298 where: short stacking energy: -72.398 Base-Backbone interact. energy: -0.163 local terms energy: -134.993928 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -4.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -207.598273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.598273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.598273 (E_RNA) where: Base-Base interactions energy: -106.784 where: short stacking energy: -90.842 Base-Backbone interact. energy: 0.576 local terms energy: -101.390307 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -10.021 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: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -676.549218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.549218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.549218 (E_RNA) where: Base-Base interactions energy: -465.447 where: short stacking energy: -205.846 Base-Backbone interact. energy: -0.731 local terms energy: -210.371532 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -30.875 tors. eta vs tors. theta energy: -52.827 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: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -662.066432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.066432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.066432 (E_RNA) where: Base-Base interactions energy: -455.296 where: short stacking energy: -187.324 Base-Backbone interact. energy: -2.632 local terms energy: -204.139159 where: bonds (distance) C4'-P energy: -41.792 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -45.951 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: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -598.001857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.001857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.001857 (E_RNA) where: Base-Base interactions energy: -403.351 where: short stacking energy: -165.041 Base-Backbone interact. energy: -1.327 local terms energy: -193.323753 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -34.975 flat angles C4'-P-C4' energy: -40.070 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -44.897 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: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -560.728309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.728309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.728309 (E_RNA) where: Base-Base interactions energy: -377.756 where: short stacking energy: -157.871 Base-Backbone interact. energy: -1.508 local terms energy: -181.464583 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -552.093996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.093996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.093996 (E_RNA) where: Base-Base interactions energy: -370.750 where: short stacking energy: -161.608 Base-Backbone interact. energy: -1.404 local terms energy: -179.940628 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -474.914093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.914093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.914093 (E_RNA) where: Base-Base interactions energy: -300.942 where: short stacking energy: -147.239 Base-Backbone interact. energy: -0.758 local terms energy: -173.214273 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -33.789 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: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -424.532338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.532338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.532338 (E_RNA) where: Base-Base interactions energy: -265.669 where: short stacking energy: -115.616 Base-Backbone interact. energy: -1.195 local terms energy: -157.668272 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -27.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -360.758028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.758028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.758028 (E_RNA) where: Base-Base interactions energy: -220.194 where: short stacking energy: -113.095 Base-Backbone interact. energy: 1.356 local terms energy: -141.919493 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -209.740152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.740152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.740152 (E_RNA) where: Base-Base interactions energy: -86.993 where: short stacking energy: -79.811 Base-Backbone interact. energy: -0.263 local terms energy: -122.484723 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -8.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -288.899787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.899787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.899787 (E_RNA) where: Base-Base interactions energy: -168.909 where: short stacking energy: -91.827 Base-Backbone interact. energy: 2.306 local terms energy: -122.296249 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -8.010 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: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -672.321327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.321327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.321327 (E_RNA) where: Base-Base interactions energy: -456.649 where: short stacking energy: -189.826 Base-Backbone interact. energy: -1.755 local terms energy: -213.917615 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -53.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -643.210087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.210087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.210087 (E_RNA) where: Base-Base interactions energy: -442.256 where: short stacking energy: -174.995 Base-Backbone interact. energy: 3.350 local terms energy: -204.304754 where: bonds (distance) C4'-P energy: -40.854 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -577.096213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.096213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.096213 (E_RNA) where: Base-Base interactions energy: -392.528 where: short stacking energy: -171.135 Base-Backbone interact. energy: -0.987 local terms energy: -183.580932 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -565.376978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.376978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.376978 (E_RNA) where: Base-Base interactions energy: -383.813 where: short stacking energy: -151.379 Base-Backbone interact. energy: -1.217 local terms energy: -180.346559 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -543.711591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.711591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.711591 (E_RNA) where: Base-Base interactions energy: -363.185 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.124 local terms energy: -180.402670 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -34.570 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: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -472.728153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.728153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.728153 (E_RNA) where: Base-Base interactions energy: -293.682 where: short stacking energy: -150.591 Base-Backbone interact. energy: -0.256 local terms energy: -178.789460 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -426.399831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.399831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.399831 (E_RNA) where: Base-Base interactions energy: -266.982 where: short stacking energy: -111.267 Base-Backbone interact. energy: -0.891 local terms energy: -158.527047 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -25.073 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: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -346.561579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.561579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.561579 (E_RNA) where: Base-Base interactions energy: -205.766 where: short stacking energy: -102.087 Base-Backbone interact. energy: 0.299 local terms energy: -141.094665 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -14.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -202.728353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.728353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.728353 (E_RNA) where: Base-Base interactions energy: -80.048 where: short stacking energy: -51.689 Base-Backbone interact. energy: -1.345 local terms energy: -121.335331 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -2.022 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: 37 Temperature: 1.350000 Total energy: -299.231330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.231330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.231330 (E_RNA) where: Base-Base interactions energy: -168.083 where: short stacking energy: -94.233 Base-Backbone interact. energy: -1.164 local terms energy: -129.984283 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -35.911 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -11.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -673.188460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.188460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.188460 (E_RNA) where: Base-Base interactions energy: -469.353 where: short stacking energy: -180.521 Base-Backbone interact. energy: 0.982 local terms energy: -204.817635 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -47.715 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: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -653.599775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.599775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.599775 (E_RNA) where: Base-Base interactions energy: -449.176 where: short stacking energy: -170.510 Base-Backbone interact. energy: -0.438 local terms energy: -203.985616 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -45.223 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: 38 Temperature: 1.000000 Total energy: -584.838334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.838334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.838334 (E_RNA) where: Base-Base interactions energy: -395.466 where: short stacking energy: -179.732 Base-Backbone interact. energy: -0.280 local terms energy: -189.092770 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -562.299146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.299146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.299146 (E_RNA) where: Base-Base interactions energy: -385.238 where: short stacking energy: -176.252 Base-Backbone interact. energy: -0.495 local terms energy: -176.566493 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -40.771 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: 38 Temperature: 1.100000 Total energy: -529.074056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.074056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.074056 (E_RNA) where: Base-Base interactions energy: -352.835 where: short stacking energy: -151.468 Base-Backbone interact. energy: -1.289 local terms energy: -174.949771 where: bonds (distance) C4'-P energy: -35.254 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -492.246334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.246334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.246334 (E_RNA) where: Base-Base interactions energy: -322.996 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.134 local terms energy: -169.116501 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -43.726 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: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -427.729839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.729839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.729839 (E_RNA) where: Base-Base interactions energy: -258.197 where: short stacking energy: -121.636 Base-Backbone interact. energy: -1.773 local terms energy: -167.759961 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -32.297 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: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -347.419320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.419320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.419320 (E_RNA) where: Base-Base interactions energy: -203.711 where: short stacking energy: -104.043 Base-Backbone interact. energy: -0.948 local terms energy: -142.761077 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -24.092 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: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -262.204646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.204646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.204646 (E_RNA) where: Base-Base interactions energy: -140.709 where: short stacking energy: -77.811 Base-Backbone interact. energy: -2.014 local terms energy: -119.481401 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -7.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -190.884685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.884685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.884685 (E_RNA) where: Base-Base interactions energy: -76.170 where: short stacking energy: -55.063 Base-Backbone interact. energy: -0.640 local terms energy: -114.075026 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -39.338 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -5.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -662.747393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.747393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.747393 (E_RNA) where: Base-Base interactions energy: -461.694 where: short stacking energy: -191.991 Base-Backbone interact. energy: -0.497 local terms energy: -200.556755 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -657.707190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.707190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.707190 (E_RNA) where: Base-Base interactions energy: -459.446 where: short stacking energy: -179.197 Base-Backbone interact. energy: -0.883 local terms energy: -197.377896 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -46.149 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: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -584.114328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.114328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.114328 (E_RNA) where: Base-Base interactions energy: -391.816 where: short stacking energy: -168.576 Base-Backbone interact. energy: -2.794 local terms energy: -189.504102 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -30.482 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -566.306806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.306806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.306806 (E_RNA) where: Base-Base interactions energy: -383.304 where: short stacking energy: -169.902 Base-Backbone interact. energy: -1.666 local terms energy: -181.336354 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -39.255 flat angles C4'-P-C4' energy: -44.632 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -529.171182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.171182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.171182 (E_RNA) where: Base-Base interactions energy: -368.940 where: short stacking energy: -146.514 Base-Backbone interact. energy: -1.057 local terms energy: -159.174162 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -450.203287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.203287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.203287 (E_RNA) where: Base-Base interactions energy: -280.084 where: short stacking energy: -129.731 Base-Backbone interact. energy: -0.046 local terms energy: -170.073137 where: bonds (distance) C4'-P energy: -40.575 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -476.958641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.958641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.958641 (E_RNA) where: Base-Base interactions energy: -316.191 where: short stacking energy: -138.396 Base-Backbone interact. energy: -0.210 local terms energy: -160.558364 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -39.596 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -288.489327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.489327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.489327 (E_RNA) where: Base-Base interactions energy: -155.076 where: short stacking energy: -94.177 Base-Backbone interact. energy: -1.222 local terms energy: -132.191567 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -13.895 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: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -235.635332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.635332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.635332 (E_RNA) where: Base-Base interactions energy: -99.544 where: short stacking energy: -84.221 Base-Backbone interact. energy: -0.194 local terms energy: -135.897175 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -14.564 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: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -208.708657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.708657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.708657 (E_RNA) where: Base-Base interactions energy: -77.914 where: short stacking energy: -77.409 Base-Backbone interact. energy: 1.134 local terms energy: -131.928952 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -24.517 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: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -675.797824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.797824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.797824 (E_RNA) where: Base-Base interactions energy: -464.099 where: short stacking energy: -196.580 Base-Backbone interact. energy: -0.430 local terms energy: -211.269557 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -52.021 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: 9 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -674.278577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.278577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.278577 (E_RNA) where: Base-Base interactions energy: -465.697 where: short stacking energy: -172.173 Base-Backbone interact. energy: -2.447 local terms energy: -206.134887 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -47.834 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: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -589.483760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.483760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.483760 (E_RNA) where: Base-Base interactions energy: -406.349 where: short stacking energy: -165.833 Base-Backbone interact. energy: -1.098 local terms energy: -182.037043 where: bonds (distance) C4'-P energy: -41.745 bonds (distance) P-C4' energy: -36.284 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -552.342886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.342886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.342886 (E_RNA) where: Base-Base interactions energy: -362.829 where: short stacking energy: -155.361 Base-Backbone interact. energy: -1.127 local terms energy: -188.386974 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -548.461462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.461462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.461462 (E_RNA) where: Base-Base interactions energy: -365.572 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.796 local terms energy: -182.094038 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -450.425778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.425778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.425778 (E_RNA) where: Base-Base interactions energy: -279.735 where: short stacking energy: -121.171 Base-Backbone interact. energy: -0.254 local terms energy: -170.436151 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -22.938 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: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -458.173207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.173207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.173207 (E_RNA) where: Base-Base interactions energy: -299.497 where: short stacking energy: -139.655 Base-Backbone interact. energy: -1.262 local terms energy: -157.415018 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -34.703 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -32.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -294.101341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.101341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.101341 (E_RNA) where: Base-Base interactions energy: -160.671 where: short stacking energy: -87.189 Base-Backbone interact. energy: -0.389 local terms energy: -133.040805 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -7.345 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: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -247.710981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.710981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.710981 (E_RNA) where: Base-Base interactions energy: -120.139 where: short stacking energy: -75.090 Base-Backbone interact. energy: -1.167 local terms energy: -126.405232 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -14.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -180.895247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.895247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.895247 (E_RNA) where: Base-Base interactions energy: -70.487 where: short stacking energy: -65.267 Base-Backbone interact. energy: -0.529 local terms energy: -109.879821 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -12.170 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: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -673.039665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.039665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.039665 (E_RNA) where: Base-Base interactions energy: -478.650 where: short stacking energy: -180.827 Base-Backbone interact. energy: 2.742 local terms energy: -197.131089 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -47.244 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: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -664.549830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.549830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.549830 (E_RNA) where: Base-Base interactions energy: -443.741 where: short stacking energy: -180.121 Base-Backbone interact. energy: -2.922 local terms energy: -217.886890 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -606.721703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.721703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.721703 (E_RNA) where: Base-Base interactions energy: -416.103 where: short stacking energy: -177.075 Base-Backbone interact. energy: -1.531 local terms energy: -189.087886 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -36.622 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -45.542 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: 41 Temperature: 1.050000 Total energy: -531.525509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.525509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.525509 (E_RNA) where: Base-Base interactions energy: -365.482 where: short stacking energy: -148.036 Base-Backbone interact. energy: -0.924 local terms energy: -165.119361 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -20.709 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: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -508.042432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.042432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.042432 (E_RNA) where: Base-Base interactions energy: -339.074 where: short stacking energy: -140.933 Base-Backbone interact. energy: -2.165 local terms energy: -166.803692 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -41.537 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -29.371 tors. eta vs tors. theta energy: -24.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -452.065890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.065890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.065890 (E_RNA) where: Base-Base interactions energy: -289.594 where: short stacking energy: -130.524 Base-Backbone interact. energy: -1.967 local terms energy: -160.504450 where: bonds (distance) C4'-P energy: -30.634 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -28.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -440.429286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.429286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.429286 (E_RNA) where: Base-Base interactions energy: -272.513 where: short stacking energy: -134.516 Base-Backbone interact. energy: 0.176 local terms energy: -168.091342 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -40.827 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -381.147690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.147690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.147690 (E_RNA) where: Base-Base interactions energy: -237.841 where: short stacking energy: -107.672 Base-Backbone interact. energy: -1.064 local terms energy: -142.242622 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -11.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -203.784180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.784180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.784180 (E_RNA) where: Base-Base interactions energy: -73.204 where: short stacking energy: -61.978 Base-Backbone interact. energy: -0.340 local terms energy: -130.239617 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -44.720 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -2.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -197.405604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.405604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.405604 (E_RNA) where: Base-Base interactions energy: -67.356 where: short stacking energy: -60.581 Base-Backbone interact. energy: -1.009 local terms energy: -129.041031 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -7.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -675.382322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.382322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.382322 (E_RNA) where: Base-Base interactions energy: -471.918 where: short stacking energy: -186.909 Base-Backbone interact. energy: -0.979 local terms energy: -202.485328 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -44.840 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: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -654.883060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.883060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.883060 (E_RNA) where: Base-Base interactions energy: -450.744 where: short stacking energy: -194.766 Base-Backbone interact. energy: 2.865 local terms energy: -207.004231 where: bonds (distance) C4'-P energy: -36.642 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -52.469 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: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -628.205159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.205159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.205159 (E_RNA) where: Base-Base interactions energy: -432.295 where: short stacking energy: -168.885 Base-Backbone interact. energy: 1.616 local terms energy: -197.526468 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -49.055 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: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -535.740526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.740526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.740526 (E_RNA) where: Base-Base interactions energy: -358.786 where: short stacking energy: -154.199 Base-Backbone interact. energy: 1.232 local terms energy: -178.187122 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -31.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -490.035307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.035307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.035307 (E_RNA) where: Base-Base interactions energy: -307.066 where: short stacking energy: -146.730 Base-Backbone interact. energy: -1.495 local terms energy: -181.474153 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -32.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -432.005020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.005020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.005020 (E_RNA) where: Base-Base interactions energy: -254.078 where: short stacking energy: -129.340 Base-Backbone interact. energy: 0.283 local terms energy: -178.209567 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -37.714 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -31.070 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: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -452.259911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.259911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.259911 (E_RNA) where: Base-Base interactions energy: -287.630 where: short stacking energy: -135.195 Base-Backbone interact. energy: 0.025 local terms energy: -164.654873 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -404.483977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.483977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.483977 (E_RNA) where: Base-Base interactions energy: -255.386 where: short stacking energy: -100.221 Base-Backbone interact. energy: 0.060 local terms energy: -149.157964 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -13.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -240.900519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.900519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.900519 (E_RNA) where: Base-Base interactions energy: -116.782 where: short stacking energy: -65.589 Base-Backbone interact. energy: -1.826 local terms energy: -122.293156 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -38.790 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -190.409531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.409531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.409531 (E_RNA) where: Base-Base interactions energy: -80.961 where: short stacking energy: -72.732 Base-Backbone interact. energy: -0.604 local terms energy: -108.844939 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -6.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -674.485376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.485376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.485376 (E_RNA) where: Base-Base interactions energy: -469.072 where: short stacking energy: -187.101 Base-Backbone interact. energy: 0.413 local terms energy: -205.826423 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -33.302 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -636.557097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.557097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.557097 (E_RNA) where: Base-Base interactions energy: -440.945 where: short stacking energy: -184.139 Base-Backbone interact. energy: -0.819 local terms energy: -194.793637 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -46.743 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: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -640.713548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.713548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.713548 (E_RNA) where: Base-Base interactions energy: -440.603 where: short stacking energy: -193.522 Base-Backbone interact. energy: -1.881 local terms energy: -198.229163 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -46.130 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -521.373939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.373939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.373939 (E_RNA) where: Base-Base interactions energy: -335.351 where: short stacking energy: -155.930 Base-Backbone interact. energy: -0.808 local terms energy: -185.214730 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -30.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -517.476882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.476882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.476882 (E_RNA) where: Base-Base interactions energy: -337.671 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.819 local terms energy: -178.987207 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -467.781754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.781754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.781754 (E_RNA) where: Base-Base interactions energy: -296.549 where: short stacking energy: -148.792 Base-Backbone interact. energy: 1.733 local terms energy: -172.966444 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -485.979008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.979008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.979008 (E_RNA) where: Base-Base interactions energy: -309.387 where: short stacking energy: -132.343 Base-Backbone interact. energy: -0.423 local terms energy: -176.168835 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -30.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -356.796190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.796190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.796190 (E_RNA) where: Base-Base interactions energy: -191.279 where: short stacking energy: -102.138 Base-Backbone interact. energy: -0.443 local terms energy: -165.074896 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -27.635 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: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -208.453108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.453108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.453108 (E_RNA) where: Base-Base interactions energy: -77.493 where: short stacking energy: -69.709 Base-Backbone interact. energy: -0.751 local terms energy: -130.208874 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -3.369 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: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -176.502897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.502897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.502897 (E_RNA) where: Base-Base interactions energy: -55.700 where: short stacking energy: -48.842 Base-Backbone interact. energy: -0.573 local terms energy: -120.230083 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -36.581 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: 2.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -697.413699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.413699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.413699 (E_RNA) where: Base-Base interactions energy: -498.258 where: short stacking energy: -191.653 Base-Backbone interact. energy: -1.391 local terms energy: -197.764717 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -46.369 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -665.616546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.616546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.616546 (E_RNA) where: Base-Base interactions energy: -454.430 where: short stacking energy: -189.117 Base-Backbone interact. energy: -2.165 local terms energy: -209.021345 where: bonds (distance) C4'-P energy: -41.335 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -628.774804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.774804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.774804 (E_RNA) where: Base-Base interactions energy: -434.483 where: short stacking energy: -182.325 Base-Backbone interact. energy: -1.852 local terms energy: -192.440544 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -517.753813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.753813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.753813 (E_RNA) where: Base-Base interactions energy: -350.809 where: short stacking energy: -143.703 Base-Backbone interact. energy: 0.533 local terms energy: -167.478129 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -40.972 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -32.690 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: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -519.720374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.720374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.720374 (E_RNA) where: Base-Base interactions energy: -334.284 where: short stacking energy: -154.946 Base-Backbone interact. energy: -0.169 local terms energy: -185.267764 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -485.590086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.590086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.590086 (E_RNA) where: Base-Base interactions energy: -309.776 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.183 local terms energy: -175.630999 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -40.278 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -42.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -476.826461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.826461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.826461 (E_RNA) where: Base-Base interactions energy: -314.553 where: short stacking energy: -149.200 Base-Backbone interact. energy: -0.134 local terms energy: -162.139975 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -354.754679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.754679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.754679 (E_RNA) where: Base-Base interactions energy: -212.177 where: short stacking energy: -118.354 Base-Backbone interact. energy: 1.312 local terms energy: -143.890002 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -15.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -189.349539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.349539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.349539 (E_RNA) where: Base-Base interactions energy: -61.141 where: short stacking energy: -59.551 Base-Backbone interact. energy: -1.544 local terms energy: -126.664458 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: 1.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -227.032744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.032744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.032744 (E_RNA) where: Base-Base interactions energy: -100.952 where: short stacking energy: -64.390 Base-Backbone interact. energy: 0.116 local terms energy: -126.197408 where: bonds (distance) C4'-P energy: -36.247 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -18.456 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: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -703.458601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.458601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.458601 (E_RNA) where: Base-Base interactions energy: -481.796 where: short stacking energy: -193.671 Base-Backbone interact. energy: -2.873 local terms energy: -218.789852 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -660.976244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.976244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.976244 (E_RNA) where: Base-Base interactions energy: -454.608 where: short stacking energy: -198.804 Base-Backbone interact. energy: -1.099 local terms energy: -205.269619 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -48.005 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -53.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -621.856315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.856315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.856315 (E_RNA) where: Base-Base interactions energy: -428.486 where: short stacking energy: -183.252 Base-Backbone interact. energy: -0.886 local terms energy: -192.484647 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -39.128 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -537.221048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.221048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.221048 (E_RNA) where: Base-Base interactions energy: -355.945 where: short stacking energy: -152.281 Base-Backbone interact. energy: -0.189 local terms energy: -181.086246 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -516.895663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.895663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.895663 (E_RNA) where: Base-Base interactions energy: -331.937 where: short stacking energy: -153.588 Base-Backbone interact. energy: -0.443 local terms energy: -184.516476 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -37.985 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -32.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -492.759742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.759742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.759742 (E_RNA) where: Base-Base interactions energy: -328.308 where: short stacking energy: -138.420 Base-Backbone interact. energy: 0.738 local terms energy: -165.189784 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -458.952117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.952117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.952117 (E_RNA) where: Base-Base interactions energy: -295.804 where: short stacking energy: -139.526 Base-Backbone interact. energy: -0.760 local terms energy: -162.388182 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -35.896 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -30.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -372.570198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.570198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.570198 (E_RNA) where: Base-Base interactions energy: -223.523 where: short stacking energy: -129.267 Base-Backbone interact. energy: -0.162 local terms energy: -148.885428 where: bonds (distance) C4'-P energy: -37.547 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -15.550 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: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -234.011413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.011413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.011413 (E_RNA) where: Base-Base interactions energy: -119.996 where: short stacking energy: -69.319 Base-Backbone interact. energy: 2.411 local terms energy: -116.426528 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -10.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -181.954804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.954804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.954804 (E_RNA) where: Base-Base interactions energy: -66.582 where: short stacking energy: -55.659 Base-Backbone interact. energy: -0.142 local terms energy: -115.230523 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: 5.967 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: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -679.346002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.346002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.346002 (E_RNA) where: Base-Base interactions energy: -459.410 where: short stacking energy: -190.990 Base-Backbone interact. energy: -1.516 local terms energy: -218.420665 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -46.484 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -53.957 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: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -679.619529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.619529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.619529 (E_RNA) where: Base-Base interactions energy: -476.261 where: short stacking energy: -176.149 Base-Backbone interact. energy: -1.257 local terms energy: -202.101533 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -628.598873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.598873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.598873 (E_RNA) where: Base-Base interactions energy: -436.716 where: short stacking energy: -177.753 Base-Backbone interact. energy: -0.425 local terms energy: -191.457447 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -42.639 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -44.957 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: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -562.009815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.009815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.009815 (E_RNA) where: Base-Base interactions energy: -361.193 where: short stacking energy: -179.060 Base-Backbone interact. energy: -0.156 local terms energy: -200.660794 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -50.498 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: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -523.420821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.420821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.420821 (E_RNA) where: Base-Base interactions energy: -346.330 where: short stacking energy: -161.054 Base-Backbone interact. energy: -1.175 local terms energy: -175.915943 where: bonds (distance) C4'-P energy: -35.217 bonds (distance) P-C4' energy: -36.425 flat angles C4'-P-C4' energy: -36.376 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -485.450908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.450908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.450908 (E_RNA) where: Base-Base interactions energy: -301.181 where: short stacking energy: -132.311 Base-Backbone interact. energy: -1.303 local terms energy: -182.966719 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -42.398 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: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -430.280123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.280123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.280123 (E_RNA) where: Base-Base interactions energy: -272.991 where: short stacking energy: -115.590 Base-Backbone interact. energy: -0.547 local terms energy: -156.742673 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -23.545 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: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -356.313459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.313459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.313459 (E_RNA) where: Base-Base interactions energy: -215.597 where: short stacking energy: -114.424 Base-Backbone interact. energy: 2.954 local terms energy: -143.669874 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -19.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -229.443203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.443203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.443203 (E_RNA) where: Base-Base interactions energy: -93.015 where: short stacking energy: -81.139 Base-Backbone interact. energy: -0.856 local terms energy: -135.572184 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -39.046 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -10.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -185.477648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.477648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.477648 (E_RNA) where: Base-Base interactions energy: -62.309 where: short stacking energy: -55.560 Base-Backbone interact. energy: -1.177 local terms energy: -121.992120 where: bonds (distance) C4'-P energy: -36.574 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -17.175 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: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -675.156941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.156941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.156941 (E_RNA) where: Base-Base interactions energy: -474.018 where: short stacking energy: -198.655 Base-Backbone interact. energy: -0.061 local terms energy: -201.077411 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -662.709937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.709937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.709937 (E_RNA) where: Base-Base interactions energy: -455.968 where: short stacking energy: -188.739 Base-Backbone interact. energy: -0.910 local terms energy: -205.832584 where: bonds (distance) C4'-P energy: -45.130 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -48.091 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: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -630.571141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.571141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.571141 (E_RNA) where: Base-Base interactions energy: -438.378 where: short stacking energy: -187.694 Base-Backbone interact. energy: -0.271 local terms energy: -191.922255 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -39.167 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -567.999164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.999164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.999164 (E_RNA) where: Base-Base interactions energy: -366.081 where: short stacking energy: -172.413 Base-Backbone interact. energy: -1.265 local terms energy: -200.652998 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -48.874 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: 47 Temperature: 1.100000 Total energy: -509.805684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.805684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.805684 (E_RNA) where: Base-Base interactions energy: -324.031 where: short stacking energy: -145.071 Base-Backbone interact. energy: -1.288 local terms energy: -184.486322 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -33.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -495.451721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.451721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.451721 (E_RNA) where: Base-Base interactions energy: -315.505 where: short stacking energy: -149.654 Base-Backbone interact. energy: -1.060 local terms energy: -178.887626 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -459.627385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.627385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.627385 (E_RNA) where: Base-Base interactions energy: -282.340 where: short stacking energy: -146.651 Base-Backbone interact. energy: 0.146 local terms energy: -177.432964 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -354.160972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.160972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.160972 (E_RNA) where: Base-Base interactions energy: -201.944 where: short stacking energy: -115.887 Base-Backbone interact. energy: -0.293 local terms energy: -151.923930 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -23.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -199.259879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.259879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.259879 (E_RNA) where: Base-Base interactions energy: -78.356 where: short stacking energy: -71.848 Base-Backbone interact. energy: -1.925 local terms energy: -118.978464 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -2.433 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: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -176.369149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.369149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.369149 (E_RNA) where: Base-Base interactions energy: -62.524 where: short stacking energy: -61.319 Base-Backbone interact. energy: -0.577 local terms energy: -113.268615 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: 4.284 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: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -674.964527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.964527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.964527 (E_RNA) where: Base-Base interactions energy: -462.799 where: short stacking energy: -195.915 Base-Backbone interact. energy: 1.574 local terms energy: -213.739057 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -48.189 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: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -654.874450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.874450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.874450 (E_RNA) where: Base-Base interactions energy: -452.929 where: short stacking energy: -202.048 Base-Backbone interact. energy: -0.389 local terms energy: -201.556247 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -623.812919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.812919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.812919 (E_RNA) where: Base-Base interactions energy: -419.696 where: short stacking energy: -175.067 Base-Backbone interact. energy: 1.090 local terms energy: -205.206957 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -38.469 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -561.634567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.634567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.634567 (E_RNA) where: Base-Base interactions energy: -389.657 where: short stacking energy: -181.329 Base-Backbone interact. energy: -0.162 local terms energy: -171.815867 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -509.574571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.574571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.574571 (E_RNA) where: Base-Base interactions energy: -322.807 where: short stacking energy: -156.275 Base-Backbone interact. energy: -0.085 local terms energy: -186.682825 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -487.886667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.886667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.886667 (E_RNA) where: Base-Base interactions energy: -328.472 where: short stacking energy: -153.632 Base-Backbone interact. energy: -0.107 local terms energy: -159.308520 where: bonds (distance) C4'-P energy: -32.418 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -16.557 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: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -449.056061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.056061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.056061 (E_RNA) where: Base-Base interactions energy: -286.535 where: short stacking energy: -141.309 Base-Backbone interact. energy: -0.289 local terms energy: -162.231690 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -31.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -323.300689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.300689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.300689 (E_RNA) where: Base-Base interactions energy: -185.227 where: short stacking energy: -85.838 Base-Backbone interact. energy: -0.350 local terms energy: -137.723662 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -45.644 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -10.876 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: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -206.311232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.311232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.311232 (E_RNA) where: Base-Base interactions energy: -70.065 where: short stacking energy: -58.703 Base-Backbone interact. energy: 0.954 local terms energy: -137.199678 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -4.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -177.992062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.992062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.992062 (E_RNA) where: Base-Base interactions energy: -75.028 where: short stacking energy: -58.888 Base-Backbone interact. energy: 1.065 local terms energy: -104.028402 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -41.035 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: 7.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -708.151942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.151942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.151942 (E_RNA) where: Base-Base interactions energy: -506.224 where: short stacking energy: -188.388 Base-Backbone interact. energy: -1.137 local terms energy: -200.791188 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -653.218210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.218210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.218210 (E_RNA) where: Base-Base interactions energy: -444.822 where: short stacking energy: -179.833 Base-Backbone interact. energy: -0.716 local terms energy: -207.680338 where: bonds (distance) C4'-P energy: -36.126 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -52.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -637.305940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.305940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.305940 (E_RNA) where: Base-Base interactions energy: -446.492 where: short stacking energy: -188.884 Base-Backbone interact. energy: -0.468 local terms energy: -190.346625 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -38.833 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -568.336947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.336947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.336947 (E_RNA) where: Base-Base interactions energy: -372.266 where: short stacking energy: -176.097 Base-Backbone interact. energy: -0.700 local terms energy: -195.370440 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -522.832335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.832335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.832335 (E_RNA) where: Base-Base interactions energy: -326.237 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.347 local terms energy: -196.247731 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -500.950895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.950895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.950895 (E_RNA) where: Base-Base interactions energy: -315.566 where: short stacking energy: -136.839 Base-Backbone interact. energy: -0.971 local terms energy: -184.414665 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -31.917 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: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -461.885598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.885598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.885598 (E_RNA) where: Base-Base interactions energy: -285.900 where: short stacking energy: -157.541 Base-Backbone interact. energy: -3.005 local terms energy: -172.979890 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -329.206024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.206024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.206024 (E_RNA) where: Base-Base interactions energy: -186.429 where: short stacking energy: -111.607 Base-Backbone interact. energy: -0.197 local terms energy: -142.580194 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -16.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -201.857305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.857305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.857305 (E_RNA) where: Base-Base interactions energy: -77.014 where: short stacking energy: -67.310 Base-Backbone interact. energy: 0.582 local terms energy: -125.425478 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -19.429 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: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -200.960927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.960927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.960927 (E_RNA) where: Base-Base interactions energy: -65.308 where: short stacking energy: -56.567 Base-Backbone interact. energy: -0.557 local terms energy: -135.096195 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -4.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -694.183294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.183294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.183294 (E_RNA) where: Base-Base interactions energy: -492.725 where: short stacking energy: -185.116 Base-Backbone interact. energy: -2.851 local terms energy: -198.607521 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -45.449 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -44.832 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: 50 Temperature: 0.950000 Total energy: -638.289963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.289963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.289963 (E_RNA) where: Base-Base interactions energy: -441.074 where: short stacking energy: -182.475 Base-Backbone interact. energy: -1.428 local terms energy: -195.787929 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -44.140 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: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -626.028105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.028105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.028105 (E_RNA) where: Base-Base interactions energy: -424.403 where: short stacking energy: -181.066 Base-Backbone interact. energy: -0.290 local terms energy: -201.335553 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -571.415757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.415757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.415757 (E_RNA) where: Base-Base interactions energy: -381.908 where: short stacking energy: -180.777 Base-Backbone interact. energy: -0.250 local terms energy: -189.257733 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -504.990484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.990484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.990484 (E_RNA) where: Base-Base interactions energy: -336.033 where: short stacking energy: -165.303 Base-Backbone interact. energy: 4.047 local terms energy: -173.003730 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -496.737143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.737143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.737143 (E_RNA) where: Base-Base interactions energy: -344.305 where: short stacking energy: -132.688 Base-Backbone interact. energy: -2.619 local terms energy: -149.812754 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -25.088 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: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -433.821566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.821566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.821566 (E_RNA) where: Base-Base interactions energy: -268.607 where: short stacking energy: -125.692 Base-Backbone interact. energy: -1.239 local terms energy: -163.975466 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -25.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -373.454601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.454601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.454601 (E_RNA) where: Base-Base interactions energy: -231.034 where: short stacking energy: -102.322 Base-Backbone interact. energy: -1.233 local terms energy: -141.187420 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -16.741 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: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -212.165051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.165051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.165051 (E_RNA) where: Base-Base interactions energy: -88.085 where: short stacking energy: -78.109 Base-Backbone interact. energy: 2.369 local terms energy: -126.448435 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -5.282 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: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -174.680601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.680601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.680601 (E_RNA) where: Base-Base interactions energy: -77.461 where: short stacking energy: -59.077 Base-Backbone interact. energy: -0.604 local terms energy: -96.615513 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -15.895 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: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -690.842981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.842981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.842981 (E_RNA) where: Base-Base interactions energy: -495.086 where: short stacking energy: -188.537 Base-Backbone interact. energy: 0.527 local terms energy: -196.284069 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -46.196 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: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -642.839952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.839952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.839952 (E_RNA) where: Base-Base interactions energy: -439.195 where: short stacking energy: -186.567 Base-Backbone interact. energy: -0.964 local terms energy: -202.681473 where: bonds (distance) C4'-P energy: -34.476 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -48.353 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: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -620.256479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.256479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.256479 (E_RNA) where: Base-Base interactions energy: -430.201 where: short stacking energy: -176.692 Base-Backbone interact. energy: -0.355 local terms energy: -189.700212 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -601.419839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.419839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.419839 (E_RNA) where: Base-Base interactions energy: -390.262 where: short stacking energy: -173.224 Base-Backbone interact. energy: -0.907 local terms energy: -210.250580 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -52.388 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: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -499.164091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.164091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.164091 (E_RNA) where: Base-Base interactions energy: -321.493 where: short stacking energy: -145.362 Base-Backbone interact. energy: -1.484 local terms energy: -176.186533 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -503.196754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.196754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.196754 (E_RNA) where: Base-Base interactions energy: -336.525 where: short stacking energy: -141.545 Base-Backbone interact. energy: 0.069 local terms energy: -166.740291 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -24.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -457.233199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.233199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.233199 (E_RNA) where: Base-Base interactions energy: -283.400 where: short stacking energy: -143.479 Base-Backbone interact. energy: 0.062 local terms energy: -173.895255 where: bonds (distance) C4'-P energy: -37.054 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -27.624 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: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -394.956829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.956829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.956829 (E_RNA) where: Base-Base interactions energy: -231.804 where: short stacking energy: -97.089 Base-Backbone interact. energy: -0.585 local terms energy: -162.568624 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -36.626 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -263.581601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.581601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.581601 (E_RNA) where: Base-Base interactions energy: -137.959 where: short stacking energy: -90.739 Base-Backbone interact. energy: -0.393 local terms energy: -125.229712 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -12.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -171.808538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.808538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.808538 (E_RNA) where: Base-Base interactions energy: -62.604 where: short stacking energy: -53.673 Base-Backbone interact. energy: -0.462 local terms energy: -108.742176 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -20.806 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: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -697.967926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.967926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.967926 (E_RNA) where: Base-Base interactions energy: -485.209 where: short stacking energy: -189.702 Base-Backbone interact. energy: -2.287 local terms energy: -210.471647 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -52.818 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: 52 Temperature: 0.950000 Total energy: -646.898581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.898581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.898581 (E_RNA) where: Base-Base interactions energy: -435.712 where: short stacking energy: -178.916 Base-Backbone interact. energy: -0.258 local terms energy: -210.928619 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -44.182 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: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -621.893886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.893886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.893886 (E_RNA) where: Base-Base interactions energy: -435.279 where: short stacking energy: -186.267 Base-Backbone interact. energy: -0.760 local terms energy: -185.855120 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -35.586 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -45.653 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: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -583.387248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.387248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.387248 (E_RNA) where: Base-Base interactions energy: -382.273 where: short stacking energy: -174.416 Base-Backbone interact. energy: 1.090 local terms energy: -202.203954 where: bonds (distance) C4'-P energy: -38.420 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -48.982 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: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -527.717691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.717691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.717691 (E_RNA) where: Base-Base interactions energy: -361.723 where: short stacking energy: -153.479 Base-Backbone interact. energy: 3.300 local terms energy: -169.294380 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -36.807 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -462.141373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.141373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.141373 (E_RNA) where: Base-Base interactions energy: -288.698 where: short stacking energy: -159.979 Base-Backbone interact. energy: 1.174 local terms energy: -174.617531 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -477.113467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.113467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.113467 (E_RNA) where: Base-Base interactions energy: -311.659 where: short stacking energy: -149.041 Base-Backbone interact. energy: -0.321 local terms energy: -165.132871 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -41.710 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -31.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -383.781935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.781935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.781935 (E_RNA) where: Base-Base interactions energy: -234.515 where: short stacking energy: -113.064 Base-Backbone interact. energy: 0.308 local terms energy: -149.575119 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -36.668 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -18.713 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: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -276.903770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.903770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.903770 (E_RNA) where: Base-Base interactions energy: -128.676 where: short stacking energy: -61.644 Base-Backbone interact. energy: -0.560 local terms energy: -147.667891 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -4.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -194.830977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.830977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.830977 (E_RNA) where: Base-Base interactions energy: -66.522 where: short stacking energy: -49.180 Base-Backbone interact. energy: 0.641 local terms energy: -128.949435 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -36.062 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: 1.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -690.418221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.418221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.418221 (E_RNA) where: Base-Base interactions energy: -485.101 where: short stacking energy: -198.186 Base-Backbone interact. energy: 0.173 local terms energy: -205.489917 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -647.168785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.168785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.168785 (E_RNA) where: Base-Base interactions energy: -433.446 where: short stacking energy: -190.842 Base-Backbone interact. energy: -0.433 local terms energy: -213.290576 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -52.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -640.041749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.041749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.041749 (E_RNA) where: Base-Base interactions energy: -437.912 where: short stacking energy: -192.835 Base-Backbone interact. energy: -1.841 local terms energy: -200.288659 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -52.373 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: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -582.703262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.703262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.703262 (E_RNA) where: Base-Base interactions energy: -382.900 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.393 local terms energy: -199.410056 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -46.727 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -537.622421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.622421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.622421 (E_RNA) where: Base-Base interactions energy: -370.273 where: short stacking energy: -148.159 Base-Backbone interact. energy: 3.492 local terms energy: -170.841445 where: bonds (distance) C4'-P energy: -33.606 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -466.238772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.238772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.238772 (E_RNA) where: Base-Base interactions energy: -307.647 where: short stacking energy: -124.787 Base-Backbone interact. energy: 0.910 local terms energy: -159.501416 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -27.306 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: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -423.007941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.007941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.007941 (E_RNA) where: Base-Base interactions energy: -276.439 where: short stacking energy: -138.299 Base-Backbone interact. energy: 0.135 local terms energy: -146.704410 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -28.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -413.409020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.409020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.409020 (E_RNA) where: Base-Base interactions energy: -254.306 where: short stacking energy: -123.879 Base-Backbone interact. energy: -0.667 local terms energy: -158.436558 where: bonds (distance) C4'-P energy: -33.682 bonds (distance) P-C4' energy: -39.961 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -26.681 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: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -256.510740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.510740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.510740 (E_RNA) where: Base-Base interactions energy: -129.827 where: short stacking energy: -63.917 Base-Backbone interact. energy: -1.037 local terms energy: -125.646515 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -177.227320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.227320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.227320 (E_RNA) where: Base-Base interactions energy: -74.326 where: short stacking energy: -63.397 Base-Backbone interact. energy: -0.346 local terms energy: -102.555006 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: 3.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -691.151495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.151495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.151495 (E_RNA) where: Base-Base interactions energy: -482.980 where: short stacking energy: -181.034 Base-Backbone interact. energy: -0.667 local terms energy: -207.504422 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -645.630251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.630251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.630251 (E_RNA) where: Base-Base interactions energy: -433.342 where: short stacking energy: -178.531 Base-Backbone interact. energy: -1.000 local terms energy: -211.288534 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -47.058 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: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -643.349218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.349218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.349218 (E_RNA) where: Base-Base interactions energy: -438.588 where: short stacking energy: -182.200 Base-Backbone interact. energy: -1.963 local terms energy: -202.798269 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -50.060 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: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -577.309487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.309487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.309487 (E_RNA) where: Base-Base interactions energy: -367.635 where: short stacking energy: -171.103 Base-Backbone interact. energy: -0.909 local terms energy: -208.764773 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -503.739243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.739243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.739243 (E_RNA) where: Base-Base interactions energy: -315.364 where: short stacking energy: -145.022 Base-Backbone interact. energy: -0.602 local terms energy: -187.772628 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -495.836194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.836194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.836194 (E_RNA) where: Base-Base interactions energy: -324.218 where: short stacking energy: -139.343 Base-Backbone interact. energy: -1.859 local terms energy: -169.759193 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -27.897 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: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -424.840552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.840552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.840552 (E_RNA) where: Base-Base interactions energy: -280.228 where: short stacking energy: -125.267 Base-Backbone interact. energy: 1.505 local terms energy: -146.117882 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -25.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -401.717044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.717044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.717044 (E_RNA) where: Base-Base interactions energy: -249.854 where: short stacking energy: -120.466 Base-Backbone interact. energy: -0.171 local terms energy: -151.692058 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -19.078 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: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -247.307554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.307554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.307554 (E_RNA) where: Base-Base interactions energy: -130.750 where: short stacking energy: -72.145 Base-Backbone interact. energy: 0.857 local terms energy: -117.414670 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -4.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -184.354307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.354307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.354307 (E_RNA) where: Base-Base interactions energy: -75.395 where: short stacking energy: -66.391 Base-Backbone interact. energy: 0.003 local terms energy: -108.962681 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -0.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -693.129919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.129919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.129919 (E_RNA) where: Base-Base interactions energy: -485.234 where: short stacking energy: -175.745 Base-Backbone interact. energy: -2.620 local terms energy: -205.276692 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -44.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -646.632363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.632363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.632363 (E_RNA) where: Base-Base interactions energy: -444.244 where: short stacking energy: -188.433 Base-Backbone interact. energy: -1.320 local terms energy: -201.067796 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -629.645669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.645669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.645669 (E_RNA) where: Base-Base interactions energy: -436.278 where: short stacking energy: -187.315 Base-Backbone interact. energy: 1.847 local terms energy: -195.214839 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -42.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -604.763040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.763040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.763040 (E_RNA) where: Base-Base interactions energy: -413.152 where: short stacking energy: -186.621 Base-Backbone interact. energy: -0.675 local terms energy: -190.936501 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -519.288548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.288548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.288548 (E_RNA) where: Base-Base interactions energy: -340.899 where: short stacking energy: -164.631 Base-Backbone interact. energy: 1.460 local terms energy: -179.849511 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -452.799271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.799271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.799271 (E_RNA) where: Base-Base interactions energy: -280.329 where: short stacking energy: -128.495 Base-Backbone interact. energy: 1.951 local terms energy: -174.421317 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -39.431 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -28.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -448.699294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.699294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.699294 (E_RNA) where: Base-Base interactions energy: -304.291 where: short stacking energy: -130.931 Base-Backbone interact. energy: 0.147 local terms energy: -144.555018 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -430.194065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.194065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.194065 (E_RNA) where: Base-Base interactions energy: -266.147 where: short stacking energy: -125.331 Base-Backbone interact. energy: -1.051 local terms energy: -162.996192 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -22.311 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: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -275.816874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.816874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.816874 (E_RNA) where: Base-Base interactions energy: -152.925 where: short stacking energy: -90.904 Base-Backbone interact. energy: 1.797 local terms energy: -124.689739 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -16.965 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: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -207.341123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.341123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.341123 (E_RNA) where: Base-Base interactions energy: -95.981 where: short stacking energy: -51.004 Base-Backbone interact. energy: -0.962 local terms energy: -110.397566 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: 15.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -677.091962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.091962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.091962 (E_RNA) where: Base-Base interactions energy: -474.370 where: short stacking energy: -185.189 Base-Backbone interact. energy: 0.854 local terms energy: -203.575581 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -45.360 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: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -643.871433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.871433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.871433 (E_RNA) where: Base-Base interactions energy: -447.765 where: short stacking energy: -168.204 Base-Backbone interact. energy: -1.814 local terms energy: -194.291873 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -636.208742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.208742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.208742 (E_RNA) where: Base-Base interactions energy: -431.251 where: short stacking energy: -190.957 Base-Backbone interact. energy: -1.926 local terms energy: -203.031455 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -597.227245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.227245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.227245 (E_RNA) where: Base-Base interactions energy: -404.032 where: short stacking energy: -185.165 Base-Backbone interact. energy: -0.790 local terms energy: -192.405303 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -38.488 flat angles P-C4'-P energy: -28.064 tors. eta vs tors. theta energy: -44.228 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: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -495.666420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.666420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.666420 (E_RNA) where: Base-Base interactions energy: -318.720 where: short stacking energy: -145.186 Base-Backbone interact. energy: -0.571 local terms energy: -176.374847 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -502.564689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.564689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.564689 (E_RNA) where: Base-Base interactions energy: -333.839 where: short stacking energy: -148.569 Base-Backbone interact. energy: 0.306 local terms energy: -169.032136 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -437.691986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.691986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.691986 (E_RNA) where: Base-Base interactions energy: -291.181 where: short stacking energy: -139.760 Base-Backbone interact. energy: -0.731 local terms energy: -145.779765 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -13.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -407.067824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.067824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.067824 (E_RNA) where: Base-Base interactions energy: -259.590 where: short stacking energy: -115.777 Base-Backbone interact. energy: 0.236 local terms energy: -147.713735 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -21.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -299.191082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.191082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.191082 (E_RNA) where: Base-Base interactions energy: -155.403 where: short stacking energy: -86.454 Base-Backbone interact. energy: -0.720 local terms energy: -143.067956 where: bonds (distance) C4'-P energy: -33.973 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -10.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -205.143433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.143433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.143433 (E_RNA) where: Base-Base interactions energy: -85.499 where: short stacking energy: -65.847 Base-Backbone interact. energy: -1.283 local terms energy: -118.361700 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -694.652017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.652017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.652017 (E_RNA) where: Base-Base interactions energy: -473.963 where: short stacking energy: -175.070 Base-Backbone interact. energy: -0.454 local terms energy: -220.234709 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -51.365 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: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -634.966447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.966447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.966447 (E_RNA) where: Base-Base interactions energy: -438.509 where: short stacking energy: -174.607 Base-Backbone interact. energy: -0.804 local terms energy: -195.653774 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -636.565747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.565747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.565747 (E_RNA) where: Base-Base interactions energy: -433.281 where: short stacking energy: -187.090 Base-Backbone interact. energy: -1.454 local terms energy: -201.830215 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -39.017 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -606.277788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.277788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.277788 (E_RNA) where: Base-Base interactions energy: -399.469 where: short stacking energy: -183.579 Base-Backbone interact. energy: -0.389 local terms energy: -206.419572 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -55.299 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: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -501.576791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.576791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.576791 (E_RNA) where: Base-Base interactions energy: -326.480 where: short stacking energy: -165.624 Base-Backbone interact. energy: 0.594 local terms energy: -175.690100 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -474.704055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.704055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.704055 (E_RNA) where: Base-Base interactions energy: -304.321 where: short stacking energy: -120.612 Base-Backbone interact. energy: -0.755 local terms energy: -169.627447 where: bonds (distance) C4'-P energy: -34.057 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -24.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -457.145126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.145126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.145126 (E_RNA) where: Base-Base interactions energy: -287.285 where: short stacking energy: -131.073 Base-Backbone interact. energy: -0.799 local terms energy: -169.061586 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -32.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -372.473700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.473700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.473700 (E_RNA) where: Base-Base interactions energy: -227.647 where: short stacking energy: -102.637 Base-Backbone interact. energy: 0.927 local terms energy: -145.753507 where: bonds (distance) C4'-P energy: -36.522 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -21.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -276.362521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.362521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.362521 (E_RNA) where: Base-Base interactions energy: -161.556 where: short stacking energy: -77.122 Base-Backbone interact. energy: -1.211 local terms energy: -113.595748 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -12.877 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: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -225.607266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.607266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.607266 (E_RNA) where: Base-Base interactions energy: -101.466 where: short stacking energy: -61.568 Base-Backbone interact. energy: -0.650 local terms energy: -123.491261 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -3.997 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: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -696.391709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.391709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.391709 (E_RNA) where: Base-Base interactions energy: -489.010 where: short stacking energy: -196.488 Base-Backbone interact. energy: -0.626 local terms energy: -206.756425 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -51.591 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -51.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -659.298343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.298343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.298343 (E_RNA) where: Base-Base interactions energy: -459.872 where: short stacking energy: -200.306 Base-Backbone interact. energy: -0.557 local terms energy: -198.869469 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -37.416 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -618.956505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.956505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.956505 (E_RNA) where: Base-Base interactions energy: -412.544 where: short stacking energy: -174.272 Base-Backbone interact. energy: -0.157 local terms energy: -206.255416 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -580.050406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.050406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.050406 (E_RNA) where: Base-Base interactions energy: -389.581 where: short stacking energy: -175.247 Base-Backbone interact. energy: -0.359 local terms energy: -190.110691 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -484.230505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.230505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.230505 (E_RNA) where: Base-Base interactions energy: -301.933 where: short stacking energy: -137.241 Base-Backbone interact. energy: -1.432 local terms energy: -180.865183 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -471.518676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.518676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.518676 (E_RNA) where: Base-Base interactions energy: -306.488 where: short stacking energy: -124.333 Base-Backbone interact. energy: -1.383 local terms energy: -163.648041 where: bonds (distance) C4'-P energy: -40.155 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -426.329126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.329126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.329126 (E_RNA) where: Base-Base interactions energy: -275.472 where: short stacking energy: -125.399 Base-Backbone interact. energy: 1.506 local terms energy: -152.363388 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -24.135 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: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -360.713794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.713794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.713794 (E_RNA) where: Base-Base interactions energy: -206.978 where: short stacking energy: -97.286 Base-Backbone interact. energy: -0.367 local terms energy: -153.368451 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -14.504 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: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -228.930965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.930965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.930965 (E_RNA) where: Base-Base interactions energy: -121.326 where: short stacking energy: -66.353 Base-Backbone interact. energy: -0.698 local terms energy: -106.906297 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -3.924 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: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -262.579789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.579789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.579789 (E_RNA) where: Base-Base interactions energy: -123.783 where: short stacking energy: -71.141 Base-Backbone interact. energy: -0.433 local terms energy: -138.363306 where: bonds (distance) C4'-P energy: -39.667 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -13.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -690.239084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.239084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.239084 (E_RNA) where: Base-Base interactions energy: -482.984 where: short stacking energy: -178.187 Base-Backbone interact. energy: -3.148 local terms energy: -204.107792 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -43.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -655.637689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.637689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.637689 (E_RNA) where: Base-Base interactions energy: -450.217 where: short stacking energy: -183.591 Base-Backbone interact. energy: -0.296 local terms energy: -205.124684 where: bonds (distance) C4'-P energy: -41.115 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -611.086035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.086035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.086035 (E_RNA) where: Base-Base interactions energy: -402.737 where: short stacking energy: -196.066 Base-Backbone interact. energy: -1.864 local terms energy: -206.484935 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -586.281310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.281310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.281310 (E_RNA) where: Base-Base interactions energy: -394.306 where: short stacking energy: -184.523 Base-Backbone interact. energy: -0.540 local terms energy: -191.434969 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -503.389537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.389537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.389537 (E_RNA) where: Base-Base interactions energy: -336.655 where: short stacking energy: -142.184 Base-Backbone interact. energy: -1.552 local terms energy: -165.181831 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -421.878355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.878355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.878355 (E_RNA) where: Base-Base interactions energy: -251.490 where: short stacking energy: -125.385 Base-Backbone interact. energy: -0.240 local terms energy: -170.148311 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -41.172 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -25.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -451.798527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.798527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.798527 (E_RNA) where: Base-Base interactions energy: -297.426 where: short stacking energy: -118.194 Base-Backbone interact. energy: 0.857 local terms energy: -155.229800 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -19.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -386.482478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.482478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.482478 (E_RNA) where: Base-Base interactions energy: -223.432 where: short stacking energy: -113.378 Base-Backbone interact. energy: 0.654 local terms energy: -163.703855 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -25.703 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: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -229.177476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.177476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.177476 (E_RNA) where: Base-Base interactions energy: -107.918 where: short stacking energy: -76.695 Base-Backbone interact. energy: 0.958 local terms energy: -122.217682 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -36.145 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -5.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -259.004518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.004518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.004518 (E_RNA) where: Base-Base interactions energy: -132.680 where: short stacking energy: -78.654 Base-Backbone interact. energy: 0.114 local terms energy: -126.438590 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -9.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -677.729852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.729852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.729852 (E_RNA) where: Base-Base interactions energy: -491.104 where: short stacking energy: -189.903 Base-Backbone interact. energy: -2.473 local terms energy: -184.152278 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -666.104076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.104076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.104076 (E_RNA) where: Base-Base interactions energy: -462.384 where: short stacking energy: -191.265 Base-Backbone interact. energy: -0.482 local terms energy: -203.237505 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -630.451076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.451076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.451076 (E_RNA) where: Base-Base interactions energy: -411.671 where: short stacking energy: -185.619 Base-Backbone interact. energy: -0.893 local terms energy: -217.886554 where: bonds (distance) C4'-P energy: -39.551 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -597.244340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.244340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.244340 (E_RNA) where: Base-Base interactions energy: -404.626 where: short stacking energy: -177.640 Base-Backbone interact. energy: 1.198 local terms energy: -193.816720 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -46.849 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -523.007342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.007342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.007342 (E_RNA) where: Base-Base interactions energy: -329.407 where: short stacking energy: -152.389 Base-Backbone interact. energy: -0.809 local terms energy: -192.791840 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -30.650 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: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -447.134964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.134964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.134964 (E_RNA) where: Base-Base interactions energy: -274.794 where: short stacking energy: -142.096 Base-Backbone interact. energy: 0.392 local terms energy: -172.732578 where: bonds (distance) C4'-P energy: -34.782 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -18.310 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: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -433.962594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.962594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.962594 (E_RNA) where: Base-Base interactions energy: -277.237 where: short stacking energy: -128.432 Base-Backbone interact. energy: -0.838 local terms energy: -155.887079 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -35.389 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -19.236 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: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -340.294546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.294546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.294546 (E_RNA) where: Base-Base interactions energy: -200.938 where: short stacking energy: -98.605 Base-Backbone interact. energy: -1.084 local terms energy: -138.272889 where: bonds (distance) C4'-P energy: -33.702 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -19.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -294.255429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.255429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.255429 (E_RNA) where: Base-Base interactions energy: -168.395 where: short stacking energy: -95.638 Base-Backbone interact. energy: -0.315 local terms energy: -125.545486 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -15.276 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: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -192.914095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.914095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.914095 (E_RNA) where: Base-Base interactions energy: -62.580 where: short stacking energy: -48.648 Base-Backbone interact. energy: -0.442 local terms energy: -129.892504 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: 8.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -683.708458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.708458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.708458 (E_RNA) where: Base-Base interactions energy: -490.559 where: short stacking energy: -185.644 Base-Backbone interact. energy: 8.626 local terms energy: -201.775244 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -646.300200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.300200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.300200 (E_RNA) where: Base-Base interactions energy: -444.637 where: short stacking energy: -180.916 Base-Backbone interact. energy: -0.507 local terms energy: -201.156351 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -51.604 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: 61 Temperature: 1.000000 Total energy: -618.871371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.871371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.871371 (E_RNA) where: Base-Base interactions energy: -414.891 where: short stacking energy: -185.083 Base-Backbone interact. energy: -0.172 local terms energy: -203.807757 where: bonds (distance) C4'-P energy: -41.592 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -52.291 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: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -582.517369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.517369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.517369 (E_RNA) where: Base-Base interactions energy: -393.299 where: short stacking energy: -173.184 Base-Backbone interact. energy: -0.280 local terms energy: -188.938083 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -512.252695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.252695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.252695 (E_RNA) where: Base-Base interactions energy: -334.910 where: short stacking energy: -152.151 Base-Backbone interact. energy: -1.080 local terms energy: -176.263175 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -40.682 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -41.623 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: 61 Temperature: 1.150000 Total energy: -480.900526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.900526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.900526 (E_RNA) where: Base-Base interactions energy: -324.720 where: short stacking energy: -133.801 Base-Backbone interact. energy: 0.418 local terms energy: -156.598379 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -22.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -433.801628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.801628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.801628 (E_RNA) where: Base-Base interactions energy: -275.296 where: short stacking energy: -125.073 Base-Backbone interact. energy: 0.860 local terms energy: -159.365366 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -26.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -358.511226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.511226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.511226 (E_RNA) where: Base-Base interactions energy: -217.793 where: short stacking energy: -97.621 Base-Backbone interact. energy: 0.834 local terms energy: -141.552145 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -9.488 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: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -307.710506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.710506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.710506 (E_RNA) where: Base-Base interactions energy: -165.160 where: short stacking energy: -110.020 Base-Backbone interact. energy: 1.370 local terms energy: -143.920559 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -29.150 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: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -243.764060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.764060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.764060 (E_RNA) where: Base-Base interactions energy: -121.356 where: short stacking energy: -72.933 Base-Backbone interact. energy: 2.269 local terms energy: -124.677330 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -38.598 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -10.672 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: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -673.568397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.568397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.568397 (E_RNA) where: Base-Base interactions energy: -470.682 where: short stacking energy: -184.638 Base-Backbone interact. energy: -1.541 local terms energy: -201.345959 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -40.408 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -663.493535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.493535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.493535 (E_RNA) where: Base-Base interactions energy: -466.168 where: short stacking energy: -191.630 Base-Backbone interact. energy: -0.693 local terms energy: -196.632810 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -44.428 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -629.568712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.568712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.568712 (E_RNA) where: Base-Base interactions energy: -418.244 where: short stacking energy: -202.226 Base-Backbone interact. energy: -0.050 local terms energy: -211.275411 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -59.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -558.812937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.812937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.812937 (E_RNA) where: Base-Base interactions energy: -377.354 where: short stacking energy: -167.348 Base-Backbone interact. energy: -1.031 local terms energy: -180.427913 where: bonds (distance) C4'-P energy: -36.101 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -40.288 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: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -522.396730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.396730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.396730 (E_RNA) where: Base-Base interactions energy: -354.543 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.603 local terms energy: -167.250081 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -25.643 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: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -503.798253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.798253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.798253 (E_RNA) where: Base-Base interactions energy: -344.452 where: short stacking energy: -161.200 Base-Backbone interact. energy: -1.019 local terms energy: -158.326769 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -20.596 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: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -456.408807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.408807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.408807 (E_RNA) where: Base-Base interactions energy: -285.444 where: short stacking energy: -141.195 Base-Backbone interact. energy: -0.625 local terms energy: -170.339501 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -39.588 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -373.392130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.392130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.392130 (E_RNA) where: Base-Base interactions energy: -231.172 where: short stacking energy: -114.806 Base-Backbone interact. energy: 3.148 local terms energy: -145.368060 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -37.875 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -268.271994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.271994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.271994 (E_RNA) where: Base-Base interactions energy: -135.028 where: short stacking energy: -71.751 Base-Backbone interact. energy: 4.355 local terms energy: -137.599259 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: 3.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -282.165575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.165575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.165575 (E_RNA) where: Base-Base interactions energy: -149.922 where: short stacking energy: -85.665 Base-Backbone interact. energy: 1.092 local terms energy: -133.335947 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -36.402 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -10.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -694.738203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.738203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.738203 (E_RNA) where: Base-Base interactions energy: -482.590 where: short stacking energy: -184.988 Base-Backbone interact. energy: -0.226 local terms energy: -211.921291 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -49.175 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: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -659.519203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.519203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.519203 (E_RNA) where: Base-Base interactions energy: -456.837 where: short stacking energy: -198.883 Base-Backbone interact. energy: -0.764 local terms energy: -201.918088 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -627.844333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.844333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.844333 (E_RNA) where: Base-Base interactions energy: -423.194 where: short stacking energy: -202.079 Base-Backbone interact. energy: -0.410 local terms energy: -204.240121 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -48.863 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: 63 Temperature: 1.050000 Total energy: -577.583438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.583438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.583438 (E_RNA) where: Base-Base interactions energy: -392.085 where: short stacking energy: -168.567 Base-Backbone interact. energy: 0.720 local terms energy: -186.218217 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -44.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -528.247339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.247339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.247339 (E_RNA) where: Base-Base interactions energy: -354.096 where: short stacking energy: -164.843 Base-Backbone interact. energy: 0.407 local terms energy: -174.558174 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -39.469 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: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -510.967141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.967141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.967141 (E_RNA) where: Base-Base interactions energy: -337.163 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.187 local terms energy: -173.616586 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -424.823991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.823991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.823991 (E_RNA) where: Base-Base interactions energy: -262.656 where: short stacking energy: -120.701 Base-Backbone interact. energy: -0.199 local terms energy: -161.969589 where: bonds (distance) C4'-P energy: -37.385 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -22.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -364.483134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.483134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.483134 (E_RNA) where: Base-Base interactions energy: -218.807 where: short stacking energy: -109.832 Base-Backbone interact. energy: -1.987 local terms energy: -143.688734 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -18.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -321.480525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.480525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.480525 (E_RNA) where: Base-Base interactions energy: -176.525 where: short stacking energy: -99.485 Base-Backbone interact. energy: 3.824 local terms energy: -148.779790 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -18.210 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: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -241.352156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.352156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.352156 (E_RNA) where: Base-Base interactions energy: -131.428 where: short stacking energy: -77.100 Base-Backbone interact. energy: -0.521 local terms energy: -109.403760 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: 2.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -698.115739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.115739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.115739 (E_RNA) where: Base-Base interactions energy: -484.765 where: short stacking energy: -190.815 Base-Backbone interact. energy: -0.662 local terms energy: -212.689175 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -643.003269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.003269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.003269 (E_RNA) where: Base-Base interactions energy: -446.311 where: short stacking energy: -176.337 Base-Backbone interact. energy: -0.754 local terms energy: -195.937569 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -43.548 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: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -643.175443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.175443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.175443 (E_RNA) where: Base-Base interactions energy: -434.639 where: short stacking energy: -206.809 Base-Backbone interact. energy: -0.466 local terms energy: -208.070871 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -59.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -599.081455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.081455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.081455 (E_RNA) where: Base-Base interactions energy: -407.072 where: short stacking energy: -175.643 Base-Backbone interact. energy: -0.660 local terms energy: -191.349534 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -558.275569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.275569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.275569 (E_RNA) where: Base-Base interactions energy: -378.028 where: short stacking energy: -146.882 Base-Backbone interact. energy: 1.854 local terms energy: -182.101115 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -37.318 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -509.085618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.085618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.085618 (E_RNA) where: Base-Base interactions energy: -325.146 where: short stacking energy: -148.415 Base-Backbone interact. energy: -0.576 local terms energy: -183.363830 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -480.729399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.729399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.729399 (E_RNA) where: Base-Base interactions energy: -326.234 where: short stacking energy: -140.410 Base-Backbone interact. energy: 0.638 local terms energy: -155.132805 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -347.756758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.756758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.756758 (E_RNA) where: Base-Base interactions energy: -210.418 where: short stacking energy: -101.939 Base-Backbone interact. energy: -0.423 local terms energy: -136.915871 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -39.246 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -19.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -319.557651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.557651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.557651 (E_RNA) where: Base-Base interactions energy: -204.164 where: short stacking energy: -97.178 Base-Backbone interact. energy: -1.358 local terms energy: -114.035968 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -9.120 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: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -257.010541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.010541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.010541 (E_RNA) where: Base-Base interactions energy: -142.040 where: short stacking energy: -73.330 Base-Backbone interact. energy: 7.644 local terms energy: -122.614998 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -1.189 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: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -688.382828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.382828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.382828 (E_RNA) where: Base-Base interactions energy: -478.297 where: short stacking energy: -194.866 Base-Backbone interact. energy: -1.700 local terms energy: -208.385997 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -44.595 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: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -664.820932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.820932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.820932 (E_RNA) where: Base-Base interactions energy: -471.574 where: short stacking energy: -192.374 Base-Backbone interact. energy: 0.271 local terms energy: -193.517634 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -53.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -623.160420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.160420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.160420 (E_RNA) where: Base-Base interactions energy: -424.777 where: short stacking energy: -194.086 Base-Backbone interact. energy: -0.096 local terms energy: -198.287377 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -54.505 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: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -604.679039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.679039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.679039 (E_RNA) where: Base-Base interactions energy: -410.459 where: short stacking energy: -185.336 Base-Backbone interact. energy: -0.984 local terms energy: -193.236699 where: bonds (distance) C4'-P energy: -36.847 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -577.220027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.220027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.220027 (E_RNA) where: Base-Base interactions energy: -393.760 where: short stacking energy: -156.152 Base-Backbone interact. energy: 0.373 local terms energy: -183.832263 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -39.201 flat angles C4'-P-C4' energy: -42.979 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -41.617 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: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -516.637681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.637681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.637681 (E_RNA) where: Base-Base interactions energy: -354.050 where: short stacking energy: -159.233 Base-Backbone interact. energy: 3.707 local terms energy: -166.294423 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -38.243 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: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -457.492641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.492641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.492641 (E_RNA) where: Base-Base interactions energy: -296.929 where: short stacking energy: -141.680 Base-Backbone interact. energy: -0.460 local terms energy: -160.103626 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -31.802 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: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -358.415477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.415477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.415477 (E_RNA) where: Base-Base interactions energy: -198.509 where: short stacking energy: -108.471 Base-Backbone interact. energy: -0.266 local terms energy: -159.641027 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -24.008 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: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -334.310583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.310583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.310583 (E_RNA) where: Base-Base interactions energy: -189.998 where: short stacking energy: -73.426 Base-Backbone interact. energy: -1.011 local terms energy: -143.301743 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -36.659 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -28.560 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: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -263.059874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.059874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.059874 (E_RNA) where: Base-Base interactions energy: -138.586 where: short stacking energy: -76.287 Base-Backbone interact. energy: 4.259 local terms energy: -128.732480 where: bonds (distance) C4'-P energy: -40.188 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -4.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -696.820338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.820338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.820338 (E_RNA) where: Base-Base interactions energy: -494.928 where: short stacking energy: -193.662 Base-Backbone interact. energy: -0.412 local terms energy: -201.480903 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -635.126051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.126051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.126051 (E_RNA) where: Base-Base interactions energy: -416.436 where: short stacking energy: -183.208 Base-Backbone interact. energy: -1.947 local terms energy: -216.742394 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -43.584 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -611.862253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.862253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.862253 (E_RNA) where: Base-Base interactions energy: -406.837 where: short stacking energy: -193.606 Base-Backbone interact. energy: -0.386 local terms energy: -204.639087 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -54.809 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: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -598.967111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.967111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.967111 (E_RNA) where: Base-Base interactions energy: -406.227 where: short stacking energy: -174.695 Base-Backbone interact. energy: -0.985 local terms energy: -191.755168 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -36.741 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -49.821 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: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -551.564377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.564377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.564377 (E_RNA) where: Base-Base interactions energy: -356.078 where: short stacking energy: -148.555 Base-Backbone interact. energy: -0.639 local terms energy: -194.847373 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -42.547 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: 66 Temperature: 1.150000 Total energy: -499.107174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.107174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.107174 (E_RNA) where: Base-Base interactions energy: -325.762 where: short stacking energy: -134.287 Base-Backbone interact. energy: -1.207 local terms energy: -172.137642 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -34.520 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: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -456.718145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.718145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.718145 (E_RNA) where: Base-Base interactions energy: -289.920 where: short stacking energy: -140.935 Base-Backbone interact. energy: 0.367 local terms energy: -167.164858 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -420.778678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.778678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.778678 (E_RNA) where: Base-Base interactions energy: -266.750 where: short stacking energy: -130.348 Base-Backbone interact. energy: -1.843 local terms energy: -152.185354 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -19.840 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: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -350.131431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.131431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.131431 (E_RNA) where: Base-Base interactions energy: -208.578 where: short stacking energy: -111.873 Base-Backbone interact. energy: 0.849 local terms energy: -142.401992 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -269.000566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.000566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.000566 (E_RNA) where: Base-Base interactions energy: -114.312 where: short stacking energy: -58.785 Base-Backbone interact. energy: 0.105 local terms energy: -154.793746 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -40.425 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -9.295 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: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -689.161279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.161279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.161279 (E_RNA) where: Base-Base interactions energy: -485.314 where: short stacking energy: -194.862 Base-Backbone interact. energy: 1.112 local terms energy: -204.959684 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -657.888173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.888173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.888173 (E_RNA) where: Base-Base interactions energy: -439.573 where: short stacking energy: -197.808 Base-Backbone interact. energy: -1.388 local terms energy: -216.927430 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -56.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -618.733131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.733131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.733131 (E_RNA) where: Base-Base interactions energy: -419.643 where: short stacking energy: -187.586 Base-Backbone interact. energy: -0.299 local terms energy: -198.790450 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -53.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -604.409092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.409092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.409092 (E_RNA) where: Base-Base interactions energy: -413.154 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.755 local terms energy: -190.499863 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -549.633948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.633948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.633948 (E_RNA) where: Base-Base interactions energy: -374.063 where: short stacking energy: -170.290 Base-Backbone interact. energy: -0.294 local terms energy: -175.277401 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -467.386612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.386612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.386612 (E_RNA) where: Base-Base interactions energy: -309.741 where: short stacking energy: -131.805 Base-Backbone interact. energy: -0.793 local terms energy: -156.853061 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -27.798 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: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -487.978238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.978238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.978238 (E_RNA) where: Base-Base interactions energy: -312.898 where: short stacking energy: -142.916 Base-Backbone interact. energy: -1.502 local terms energy: -173.577504 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -412.085463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.085463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.085463 (E_RNA) where: Base-Base interactions energy: -277.945 where: short stacking energy: -120.825 Base-Backbone interact. energy: -0.202 local terms energy: -133.938617 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -16.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -342.130904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.130904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.130904 (E_RNA) where: Base-Base interactions energy: -192.049 where: short stacking energy: -95.407 Base-Backbone interact. energy: 1.399 local terms energy: -151.480997 where: bonds (distance) C4'-P energy: -37.036 bonds (distance) P-C4' energy: -38.219 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -17.325 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: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -266.117267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.117267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.117267 (E_RNA) where: Base-Base interactions energy: -142.035 where: short stacking energy: -82.637 Base-Backbone interact. energy: 1.167 local terms energy: -125.249270 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -8.201 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: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -690.940121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.940121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.940121 (E_RNA) where: Base-Base interactions energy: -493.210 where: short stacking energy: -205.603 Base-Backbone interact. energy: -0.229 local terms energy: -197.501340 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -47.940 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: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -655.505018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.505018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.505018 (E_RNA) where: Base-Base interactions energy: -453.427 where: short stacking energy: -195.581 Base-Backbone interact. energy: -0.237 local terms energy: -201.840428 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -55.442 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: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -639.705561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.705561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.705561 (E_RNA) where: Base-Base interactions energy: -450.080 where: short stacking energy: -176.453 Base-Backbone interact. energy: -1.559 local terms energy: -188.065953 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -603.009601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.009601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.009601 (E_RNA) where: Base-Base interactions energy: -397.059 where: short stacking energy: -180.223 Base-Backbone interact. energy: -0.263 local terms energy: -205.687386 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -53.307 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: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -579.732641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.732641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.732641 (E_RNA) where: Base-Base interactions energy: -394.918 where: short stacking energy: -189.709 Base-Backbone interact. energy: -0.454 local terms energy: -184.360731 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -54.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -480.516793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.516793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.516793 (E_RNA) where: Base-Base interactions energy: -311.867 where: short stacking energy: -146.064 Base-Backbone interact. energy: 2.087 local terms energy: -170.736629 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -29.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -462.327175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.327175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.327175 (E_RNA) where: Base-Base interactions energy: -303.115 where: short stacking energy: -146.742 Base-Backbone interact. energy: 2.252 local terms energy: -161.464177 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -39.531 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -438.018349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.018349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.018349 (E_RNA) where: Base-Base interactions energy: -284.097 where: short stacking energy: -106.179 Base-Backbone interact. energy: -0.741 local terms energy: -153.179669 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -25.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -332.350631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.350631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.350631 (E_RNA) where: Base-Base interactions energy: -199.911 where: short stacking energy: -101.350 Base-Backbone interact. energy: -0.629 local terms energy: -131.811117 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -13.463 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: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -270.927184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.927184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.927184 (E_RNA) where: Base-Base interactions energy: -140.249 where: short stacking energy: -79.218 Base-Backbone interact. energy: -0.362 local terms energy: -130.316820 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -12.300 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: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -695.914544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.914544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.914544 (E_RNA) where: Base-Base interactions energy: -466.911 where: short stacking energy: -194.091 Base-Backbone interact. energy: -1.361 local terms energy: -227.642142 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -45.924 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -52.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -660.764227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.764227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.764227 (E_RNA) where: Base-Base interactions energy: -452.635 where: short stacking energy: -190.579 Base-Backbone interact. energy: -1.750 local terms energy: -206.379252 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -44.433 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -637.089009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.089009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.089009 (E_RNA) where: Base-Base interactions energy: -428.405 where: short stacking energy: -197.626 Base-Backbone interact. energy: -0.642 local terms energy: -208.041399 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -56.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -614.537358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.537358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.537358 (E_RNA) where: Base-Base interactions energy: -403.283 where: short stacking energy: -194.928 Base-Backbone interact. energy: -0.158 local terms energy: -211.096579 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -49.814 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: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -587.862659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.862659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.862659 (E_RNA) where: Base-Base interactions energy: -401.665 where: short stacking energy: -178.786 Base-Backbone interact. energy: -1.188 local terms energy: -185.008839 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -434.734220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.734220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.734220 (E_RNA) where: Base-Base interactions energy: -268.951 where: short stacking energy: -109.580 Base-Backbone interact. energy: 0.282 local terms energy: -166.065840 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -15.938 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: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -483.124056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.124056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.124056 (E_RNA) where: Base-Base interactions energy: -317.977 where: short stacking energy: -133.033 Base-Backbone interact. energy: -1.643 local terms energy: -163.503821 where: bonds (distance) C4'-P energy: -36.707 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -34.577 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: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -369.923640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.923640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.923640 (E_RNA) where: Base-Base interactions energy: -227.190 where: short stacking energy: -110.464 Base-Backbone interact. energy: -0.478 local terms energy: -142.255584 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -426.300196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.300196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.300196 (E_RNA) where: Base-Base interactions energy: -278.484 where: short stacking energy: -105.387 Base-Backbone interact. energy: -0.232 local terms energy: -147.583484 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -16.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -263.018256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.018256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.018256 (E_RNA) where: Base-Base interactions energy: -139.180 where: short stacking energy: -66.198 Base-Backbone interact. energy: -1.908 local terms energy: -121.930081 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -21.953 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: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -666.649033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.649033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.649033 (E_RNA) where: Base-Base interactions energy: -464.451 where: short stacking energy: -197.492 Base-Backbone interact. energy: -1.499 local terms energy: -200.699960 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -40.931 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -663.504165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.504165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.504165 (E_RNA) where: Base-Base interactions energy: -462.355 where: short stacking energy: -190.460 Base-Backbone interact. energy: -0.106 local terms energy: -201.043036 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -47.712 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: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -636.679674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.679674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.679674 (E_RNA) where: Base-Base interactions energy: -433.026 where: short stacking energy: -191.671 Base-Backbone interact. energy: -0.316 local terms energy: -203.337478 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -56.180 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: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -608.915259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.915259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.915259 (E_RNA) where: Base-Base interactions energy: -418.051 where: short stacking energy: -191.589 Base-Backbone interact. energy: 0.205 local terms energy: -191.069741 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -42.657 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -628.133843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.133843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.133843 (E_RNA) where: Base-Base interactions energy: -444.743 where: short stacking energy: -194.800 Base-Backbone interact. energy: -0.854 local terms energy: -182.537433 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -56.414 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: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -496.661761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.661761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.661761 (E_RNA) where: Base-Base interactions energy: -326.819 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.894 local terms energy: -168.948350 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -486.921680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.921680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.921680 (E_RNA) where: Base-Base interactions energy: -326.159 where: short stacking energy: -137.990 Base-Backbone interact. energy: 1.599 local terms energy: -162.361442 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -385.905021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.905021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.905021 (E_RNA) where: Base-Base interactions energy: -223.467 where: short stacking energy: -113.224 Base-Backbone interact. energy: 0.873 local terms energy: -163.311228 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -23.985 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: 70 Temperature: 1.300000 Total energy: -424.363228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.363228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.363228 (E_RNA) where: Base-Base interactions energy: -279.251 where: short stacking energy: -104.818 Base-Backbone interact. energy: -0.108 local terms energy: -145.004729 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -19.484 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: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -269.879276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.879276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.879276 (E_RNA) where: Base-Base interactions energy: -134.011 where: short stacking energy: -86.755 Base-Backbone interact. energy: 0.427 local terms energy: -136.296154 where: bonds (distance) C4'-P energy: -33.859 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -10.975 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: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -652.194131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.194131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.194131 (E_RNA) where: Base-Base interactions energy: -455.172 where: short stacking energy: -196.997 Base-Backbone interact. energy: -1.438 local terms energy: -195.585080 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -666.779792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.779792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.779792 (E_RNA) where: Base-Base interactions energy: -461.355 where: short stacking energy: -184.373 Base-Backbone interact. energy: -0.369 local terms energy: -205.055955 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -639.833312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.833312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.833312 (E_RNA) where: Base-Base interactions energy: -433.500 where: short stacking energy: -189.158 Base-Backbone interact. energy: 1.789 local terms energy: -208.121824 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -56.168 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: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -608.652435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.652435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.652435 (E_RNA) where: Base-Base interactions energy: -418.945 where: short stacking energy: -194.129 Base-Backbone interact. energy: -0.238 local terms energy: -189.469304 where: bonds (distance) C4'-P energy: -35.183 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -53.297 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: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -582.049919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.049919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.049919 (E_RNA) where: Base-Base interactions energy: -395.933 where: short stacking energy: -170.997 Base-Backbone interact. energy: -0.255 local terms energy: -185.862212 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -39.595 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -48.837 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: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -470.630054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.630054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.630054 (E_RNA) where: Base-Base interactions energy: -309.715 where: short stacking energy: -132.394 Base-Backbone interact. energy: -1.632 local terms energy: -159.283444 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -18.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -501.221187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.221187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.221187 (E_RNA) where: Base-Base interactions energy: -335.063 where: short stacking energy: -144.705 Base-Backbone interact. energy: -0.161 local terms energy: -165.997790 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -27.731 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: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -412.644241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.644241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.644241 (E_RNA) where: Base-Base interactions energy: -252.330 where: short stacking energy: -133.345 Base-Backbone interact. energy: -0.766 local terms energy: -159.548639 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -37.786 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -329.521820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.521820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.521820 (E_RNA) where: Base-Base interactions energy: -196.449 where: short stacking energy: -98.868 Base-Backbone interact. energy: 0.045 local terms energy: -133.118592 where: bonds (distance) C4'-P energy: -35.935 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -33.961 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -7.727 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: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -246.991014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.991014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.991014 (E_RNA) where: Base-Base interactions energy: -123.416 where: short stacking energy: -73.757 Base-Backbone interact. energy: 0.584 local terms energy: -124.158463 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: 1.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -672.297454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.297454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.297454 (E_RNA) where: Base-Base interactions energy: -452.705 where: short stacking energy: -182.835 Base-Backbone interact. energy: -2.143 local terms energy: -217.449056 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -49.989 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: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -670.932832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.932832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.932832 (E_RNA) where: Base-Base interactions energy: -472.617 where: short stacking energy: -181.613 Base-Backbone interact. energy: -2.310 local terms energy: -196.006399 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -47.786 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: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -636.721091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.721091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.721091 (E_RNA) where: Base-Base interactions energy: -422.980 where: short stacking energy: -184.412 Base-Backbone interact. energy: -1.073 local terms energy: -212.667609 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -52.651 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: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -614.636382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.636382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.636382 (E_RNA) where: Base-Base interactions energy: -421.963 where: short stacking energy: -199.523 Base-Backbone interact. energy: 0.803 local terms energy: -193.476356 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -34.241 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -59.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -603.625556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.625556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.625556 (E_RNA) where: Base-Base interactions energy: -393.982 where: short stacking energy: -174.647 Base-Backbone interact. energy: -0.478 local terms energy: -209.164724 where: bonds (distance) C4'-P energy: -32.790 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -56.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -484.084765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.084765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.084765 (E_RNA) where: Base-Base interactions energy: -323.744 where: short stacking energy: -132.868 Base-Backbone interact. energy: -0.265 local terms energy: -160.076200 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -37.855 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -24.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -431.919111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.919111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.919111 (E_RNA) where: Base-Base interactions energy: -273.110 where: short stacking energy: -128.467 Base-Backbone interact. energy: 0.412 local terms energy: -159.221064 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -36.414 flat angles P-C4'-P energy: -27.456 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: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -440.495018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.495018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.495018 (E_RNA) where: Base-Base interactions energy: -281.276 where: short stacking energy: -123.552 Base-Backbone interact. energy: 0.653 local terms energy: -159.872477 where: bonds (distance) C4'-P energy: -34.802 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -26.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -304.303000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.303000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.303000 (E_RNA) where: Base-Base interactions energy: -178.998 where: short stacking energy: -88.017 Base-Backbone interact. energy: -0.447 local terms energy: -124.858046 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -8.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -268.855074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.855074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.855074 (E_RNA) where: Base-Base interactions energy: -145.429 where: short stacking energy: -88.346 Base-Backbone interact. energy: -0.234 local terms energy: -123.192079 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -656.742732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.742732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.742732 (E_RNA) where: Base-Base interactions energy: -441.487 where: short stacking energy: -178.386 Base-Backbone interact. energy: -1.664 local terms energy: -213.592397 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -51.759 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -668.157054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.157054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.157054 (E_RNA) where: Base-Base interactions energy: -466.317 where: short stacking energy: -173.822 Base-Backbone interact. energy: -0.675 local terms energy: -201.164742 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -42.873 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -630.327693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.327693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.327693 (E_RNA) where: Base-Base interactions energy: -426.802 where: short stacking energy: -196.296 Base-Backbone interact. energy: 1.884 local terms energy: -205.409720 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -595.340603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.340603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.340603 (E_RNA) where: Base-Base interactions energy: -387.047 where: short stacking energy: -188.378 Base-Backbone interact. energy: 0.327 local terms energy: -208.620333 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -58.065 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: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -597.928897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.928897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.928897 (E_RNA) where: Base-Base interactions energy: -402.739 where: short stacking energy: -190.050 Base-Backbone interact. energy: -1.008 local terms energy: -194.182133 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -453.729089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.729089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.729089 (E_RNA) where: Base-Base interactions energy: -311.413 where: short stacking energy: -142.246 Base-Backbone interact. energy: -1.013 local terms energy: -141.303749 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -22.789 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: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -457.690971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.690971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.690971 (E_RNA) where: Base-Base interactions energy: -301.744 where: short stacking energy: -119.740 Base-Backbone interact. energy: -0.446 local terms energy: -155.500745 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -27.045 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: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -437.252685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.252685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.252685 (E_RNA) where: Base-Base interactions energy: -267.119 where: short stacking energy: -123.923 Base-Backbone interact. energy: 0.444 local terms energy: -170.577789 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -29.935 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: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -258.748266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.748266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.748266 (E_RNA) where: Base-Base interactions energy: -131.234 where: short stacking energy: -73.670 Base-Backbone interact. energy: -0.206 local terms energy: -127.308900 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -27.115 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: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -267.588599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.588599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.588599 (E_RNA) where: Base-Base interactions energy: -128.014 where: short stacking energy: -71.842 Base-Backbone interact. energy: -0.414 local terms energy: -139.160904 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -35.859 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -6.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -671.700365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.700365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.700365 (E_RNA) where: Base-Base interactions energy: -455.495 where: short stacking energy: -205.453 Base-Backbone interact. energy: -1.979 local terms energy: -214.226832 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -47.439 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -57.788 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: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -683.298047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.298047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.298047 (E_RNA) where: Base-Base interactions energy: -473.972 where: short stacking energy: -186.435 Base-Backbone interact. energy: -1.511 local terms energy: -207.815053 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -632.018727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.018727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.018727 (E_RNA) where: Base-Base interactions energy: -424.957 where: short stacking energy: -192.514 Base-Backbone interact. energy: -0.472 local terms energy: -206.589655 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -53.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -619.394158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.394158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.394158 (E_RNA) where: Base-Base interactions energy: -418.541 where: short stacking energy: -200.048 Base-Backbone interact. energy: -0.768 local terms energy: -200.085247 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -54.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -599.980922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.980922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.980922 (E_RNA) where: Base-Base interactions energy: -410.353 where: short stacking energy: -175.164 Base-Backbone interact. energy: -0.255 local terms energy: -189.372477 where: bonds (distance) C4'-P energy: -37.053 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -27.219 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -482.431046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.431046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.431046 (E_RNA) where: Base-Base interactions energy: -307.240 where: short stacking energy: -146.858 Base-Backbone interact. energy: -0.669 local terms energy: -174.522471 where: bonds (distance) C4'-P energy: -35.603 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -39.674 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -39.252 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: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -469.922317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.922317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.922317 (E_RNA) where: Base-Base interactions energy: -305.241 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.948 local terms energy: -163.732788 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -36.319 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: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -394.841611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.841611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.841611 (E_RNA) where: Base-Base interactions energy: -243.374 where: short stacking energy: -130.267 Base-Backbone interact. energy: -0.241 local terms energy: -151.226673 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -36.877 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -27.891 tors. eta vs tors. theta energy: -20.046 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: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -298.776716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.776716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.776716 (E_RNA) where: Base-Base interactions energy: -164.437 where: short stacking energy: -83.400 Base-Backbone interact. energy: 0.275 local terms energy: -134.614244 where: bonds (distance) C4'-P energy: -44.340 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -35.571 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -4.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -260.125425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.125425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.125425 (E_RNA) where: Base-Base interactions energy: -134.835 where: short stacking energy: -64.754 Base-Backbone interact. energy: -0.750 local terms energy: -124.540840 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -12.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -665.171106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.171106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.171106 (E_RNA) where: Base-Base interactions energy: -447.228 where: short stacking energy: -189.646 Base-Backbone interact. energy: -1.474 local terms energy: -216.468611 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -45.036 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -670.098437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.098437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.098437 (E_RNA) where: Base-Base interactions energy: -475.687 where: short stacking energy: -184.335 Base-Backbone interact. energy: -0.901 local terms energy: -193.510627 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -633.451489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.451489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.451489 (E_RNA) where: Base-Base interactions energy: -425.756 where: short stacking energy: -180.618 Base-Backbone interact. energy: -1.014 local terms energy: -206.680937 where: bonds (distance) C4'-P energy: -42.071 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -628.996160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.996160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.996160 (E_RNA) where: Base-Base interactions energy: -415.176 where: short stacking energy: -186.730 Base-Backbone interact. energy: -0.655 local terms energy: -213.164912 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -60.951 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: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -585.074418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.074418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.074418 (E_RNA) where: Base-Base interactions energy: -407.098 where: short stacking energy: -188.666 Base-Backbone interact. energy: -0.282 local terms energy: -177.694755 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -35.355 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -43.674 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: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -481.087276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.087276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.087276 (E_RNA) where: Base-Base interactions energy: -308.598 where: short stacking energy: -139.032 Base-Backbone interact. energy: -0.879 local terms energy: -171.610577 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -436.669157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.669157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.669157 (E_RNA) where: Base-Base interactions energy: -288.410 where: short stacking energy: -136.364 Base-Backbone interact. energy: 0.806 local terms energy: -149.065511 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -29.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -400.485003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.485003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.485003 (E_RNA) where: Base-Base interactions energy: -254.934 where: short stacking energy: -121.124 Base-Backbone interact. energy: 0.268 local terms energy: -145.819120 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -35.705 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -285.217348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.217348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.217348 (E_RNA) where: Base-Base interactions energy: -145.485 where: short stacking energy: -97.789 Base-Backbone interact. energy: -0.520 local terms energy: -139.212236 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -14.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -253.601469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.601469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.601469 (E_RNA) where: Base-Base interactions energy: -123.347 where: short stacking energy: -61.201 Base-Backbone interact. energy: 1.474 local terms energy: -131.728632 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: 7.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -687.859394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.859394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.859394 (E_RNA) where: Base-Base interactions energy: -490.910 where: short stacking energy: -190.060 Base-Backbone interact. energy: -1.802 local terms energy: -195.147237 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -46.682 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: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -666.367962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.367962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.367962 (E_RNA) where: Base-Base interactions energy: -457.884 where: short stacking energy: -204.846 Base-Backbone interact. energy: -1.558 local terms energy: -206.925720 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -53.866 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: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -639.058537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.058537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.058537 (E_RNA) where: Base-Base interactions energy: -422.418 where: short stacking energy: -179.558 Base-Backbone interact. energy: -1.270 local terms energy: -215.370140 where: bonds (distance) C4'-P energy: -41.436 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -48.923 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -52.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -626.068696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.068696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.068696 (E_RNA) where: Base-Base interactions energy: -414.845 where: short stacking energy: -194.715 Base-Backbone interact. energy: -1.661 local terms energy: -209.563273 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -59.949 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: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -598.318678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.318678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.318678 (E_RNA) where: Base-Base interactions energy: -396.711 where: short stacking energy: -191.803 Base-Backbone interact. energy: -1.004 local terms energy: -200.603602 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -489.381243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.381243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.381243 (E_RNA) where: Base-Base interactions energy: -333.226 where: short stacking energy: -150.323 Base-Backbone interact. energy: -0.297 local terms energy: -155.857847 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -31.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -437.154273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.154273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.154273 (E_RNA) where: Base-Base interactions energy: -290.276 where: short stacking energy: -121.621 Base-Backbone interact. energy: -0.466 local terms energy: -146.412373 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -407.763307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.763307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.763307 (E_RNA) where: Base-Base interactions energy: -243.243 where: short stacking energy: -127.122 Base-Backbone interact. energy: 2.578 local terms energy: -167.098581 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -24.207 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: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -306.276512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.276512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.276512 (E_RNA) where: Base-Base interactions energy: -175.150 where: short stacking energy: -107.173 Base-Backbone interact. energy: -0.232 local terms energy: -130.894213 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -25.620 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: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -261.826194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.826194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.826194 (E_RNA) where: Base-Base interactions energy: -145.219 where: short stacking energy: -68.061 Base-Backbone interact. energy: -0.643 local terms energy: -115.964361 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: 0.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -708.354248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.354248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.354248 (E_RNA) where: Base-Base interactions energy: -500.023 where: short stacking energy: -199.456 Base-Backbone interact. energy: -1.735 local terms energy: -206.595926 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -646.394008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.394008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.394008 (E_RNA) where: Base-Base interactions energy: -439.424 where: short stacking energy: -188.770 Base-Backbone interact. energy: -0.476 local terms energy: -206.494206 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -54.284 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: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -664.069087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.069087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.069087 (E_RNA) where: Base-Base interactions energy: -457.891 where: short stacking energy: -190.595 Base-Backbone interact. energy: -1.474 local terms energy: -204.704584 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -54.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -618.977000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.977000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.977000 (E_RNA) where: Base-Base interactions energy: -423.897 where: short stacking energy: -194.684 Base-Backbone interact. energy: 1.071 local terms energy: -196.151107 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -57.243 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: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -583.662805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.662805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.662805 (E_RNA) where: Base-Base interactions energy: -395.161 where: short stacking energy: -184.932 Base-Backbone interact. energy: -1.922 local terms energy: -186.579241 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -54.310 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: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -461.709183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.709183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.709183 (E_RNA) where: Base-Base interactions energy: -295.310 where: short stacking energy: -134.891 Base-Backbone interact. energy: -0.817 local terms energy: -165.581553 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -34.435 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -476.808698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.808698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.808698 (E_RNA) where: Base-Base interactions energy: -300.782 where: short stacking energy: -147.148 Base-Backbone interact. energy: -0.212 local terms energy: -175.814877 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -41.214 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: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -386.256543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.256543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.256543 (E_RNA) where: Base-Base interactions energy: -239.860 where: short stacking energy: -114.588 Base-Backbone interact. energy: 0.995 local terms energy: -147.391606 where: bonds (distance) C4'-P energy: -37.688 bonds (distance) P-C4' energy: -35.392 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -21.476 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: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -289.311366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.311366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.311366 (E_RNA) where: Base-Base interactions energy: -155.925 where: short stacking energy: -75.986 Base-Backbone interact. energy: 0.172 local terms energy: -133.558228 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -34.395 flat angles C4'-P-C4' energy: -39.303 flat angles P-C4'-P energy: -20.262 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: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -207.151459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.151459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.151459 (E_RNA) where: Base-Base interactions energy: -96.777 where: short stacking energy: -50.077 Base-Backbone interact. energy: -0.722 local terms energy: -109.652868 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -10.047 tors. eta vs tors. theta energy: 9.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -694.030788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.030788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.030788 (E_RNA) where: Base-Base interactions energy: -488.899 where: short stacking energy: -197.869 Base-Backbone interact. energy: -1.104 local terms energy: -204.028392 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -58.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -657.961924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.961924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.961924 (E_RNA) where: Base-Base interactions energy: -444.357 where: short stacking energy: -191.437 Base-Backbone interact. energy: -0.315 local terms energy: -213.289621 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -56.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -631.069126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.069126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.069126 (E_RNA) where: Base-Base interactions energy: -429.652 where: short stacking energy: -197.928 Base-Backbone interact. energy: -0.073 local terms energy: -201.344261 where: bonds (distance) C4'-P energy: -34.652 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -38.601 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -62.029 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: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -603.054038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.054038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.054038 (E_RNA) where: Base-Base interactions energy: -416.213 where: short stacking energy: -168.883 Base-Backbone interact. energy: -0.527 local terms energy: -186.314011 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -42.496 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: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -603.291187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.291187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.291187 (E_RNA) where: Base-Base interactions energy: -403.967 where: short stacking energy: -174.841 Base-Backbone interact. energy: -0.707 local terms energy: -198.617805 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -50.441 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: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -478.197771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.197771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.197771 (E_RNA) where: Base-Base interactions energy: -305.495 where: short stacking energy: -150.091 Base-Backbone interact. energy: -0.260 local terms energy: -172.443299 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -438.333689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.333689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.333689 (E_RNA) where: Base-Base interactions energy: -281.690 where: short stacking energy: -134.757 Base-Backbone interact. energy: 0.388 local terms energy: -157.031810 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -26.986 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: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -428.596033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.596033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.596033 (E_RNA) where: Base-Base interactions energy: -267.137 where: short stacking energy: -126.336 Base-Backbone interact. energy: -1.056 local terms energy: -160.402626 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -25.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -325.156724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.156724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.156724 (E_RNA) where: Base-Base interactions energy: -182.149 where: short stacking energy: -98.208 Base-Backbone interact. energy: -0.632 local terms energy: -142.376296 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -304.795850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.795850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.795850 (E_RNA) where: Base-Base interactions energy: -159.126 where: short stacking energy: -78.647 Base-Backbone interact. energy: -0.221 local terms energy: -145.448344 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -46.234 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -1.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -691.424704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.424704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.424704 (E_RNA) where: Base-Base interactions energy: -482.536 where: short stacking energy: -188.465 Base-Backbone interact. energy: 0.269 local terms energy: -209.157356 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -39.157 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -53.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -642.654946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.654946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.654946 (E_RNA) where: Base-Base interactions energy: -431.857 where: short stacking energy: -194.987 Base-Backbone interact. energy: -1.145 local terms energy: -209.652857 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -59.903 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: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -638.177221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.177221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.177221 (E_RNA) where: Base-Base interactions energy: -426.219 where: short stacking energy: -193.589 Base-Backbone interact. energy: -0.257 local terms energy: -211.701008 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -63.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -609.319751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.319751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.319751 (E_RNA) where: Base-Base interactions energy: -411.393 where: short stacking energy: -169.196 Base-Backbone interact. energy: -0.400 local terms energy: -197.527478 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -43.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -621.594344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.594344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.594344 (E_RNA) where: Base-Base interactions energy: -430.381 where: short stacking energy: -200.883 Base-Backbone interact. energy: -0.949 local terms energy: -190.264047 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -466.387818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.387818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.387818 (E_RNA) where: Base-Base interactions energy: -288.121 where: short stacking energy: -139.710 Base-Backbone interact. energy: -0.163 local terms energy: -178.103746 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -471.071258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.071258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.071258 (E_RNA) where: Base-Base interactions energy: -312.038 where: short stacking energy: -129.808 Base-Backbone interact. energy: 0.550 local terms energy: -159.582881 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -20.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -413.393380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.393380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.393380 (E_RNA) where: Base-Base interactions energy: -256.906 where: short stacking energy: -120.219 Base-Backbone interact. energy: -0.075 local terms energy: -156.412865 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -17.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -292.938894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.938894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.938894 (E_RNA) where: Base-Base interactions energy: -160.419 where: short stacking energy: -93.701 Base-Backbone interact. energy: -0.595 local terms energy: -131.924108 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -247.626610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.626610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.626610 (E_RNA) where: Base-Base interactions energy: -114.382 where: short stacking energy: -62.700 Base-Backbone interact. energy: -1.217 local terms energy: -132.028310 where: bonds (distance) C4'-P energy: -34.009 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -4.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -703.300485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.300485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.300485 (E_RNA) where: Base-Base interactions energy: -490.090 where: short stacking energy: -194.931 Base-Backbone interact. energy: -1.789 local terms energy: -211.421800 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -55.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -649.985434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.985434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.985434 (E_RNA) where: Base-Base interactions energy: -437.537 where: short stacking energy: -207.218 Base-Backbone interact. energy: -2.238 local terms energy: -210.211060 where: bonds (distance) C4'-P energy: -41.488 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -59.989 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: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -661.450823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.450823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.450823 (E_RNA) where: Base-Base interactions energy: -445.036 where: short stacking energy: -203.384 Base-Backbone interact. energy: -0.688 local terms energy: -215.726613 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -59.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -606.008673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.008673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.008673 (E_RNA) where: Base-Base interactions energy: -421.251 where: short stacking energy: -174.232 Base-Backbone interact. energy: -1.604 local terms energy: -183.152993 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -581.439980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.439980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.439980 (E_RNA) where: Base-Base interactions energy: -397.947 where: short stacking energy: -181.943 Base-Backbone interact. energy: -0.676 local terms energy: -182.816969 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -430.406842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.406842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.406842 (E_RNA) where: Base-Base interactions energy: -268.964 where: short stacking energy: -139.950 Base-Backbone interact. energy: -0.529 local terms energy: -160.913547 where: bonds (distance) C4'-P energy: -33.145 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -23.735 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: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -468.815053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.815053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.815053 (E_RNA) where: Base-Base interactions energy: -309.718 where: short stacking energy: -126.923 Base-Backbone interact. energy: -0.478 local terms energy: -158.618516 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -20.239 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: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -430.261601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.261601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.261601 (E_RNA) where: Base-Base interactions energy: -271.795 where: short stacking energy: -138.628 Base-Backbone interact. energy: 2.087 local terms energy: -160.553632 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -37.608 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -272.762698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.762698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.762698 (E_RNA) where: Base-Base interactions energy: -151.652 where: short stacking energy: -68.557 Base-Backbone interact. energy: 2.546 local terms energy: -123.657525 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -249.215832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.215832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.215832 (E_RNA) where: Base-Base interactions energy: -126.418 where: short stacking energy: -69.407 Base-Backbone interact. energy: 0.736 local terms energy: -123.534384 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -2.761 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: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -714.307327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.307327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.307327 (E_RNA) where: Base-Base interactions energy: -513.989 where: short stacking energy: -197.505 Base-Backbone interact. energy: 0.357 local terms energy: -200.674692 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -46.586 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -53.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -665.357776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.357776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.357776 (E_RNA) where: Base-Base interactions energy: -462.515 where: short stacking energy: -214.275 Base-Backbone interact. energy: -0.438 local terms energy: -202.405148 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -37.406 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -60.025 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: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -656.714694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.714694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.714694 (E_RNA) where: Base-Base interactions energy: -438.895 where: short stacking energy: -194.085 Base-Backbone interact. energy: -1.363 local terms energy: -216.456904 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -58.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -606.071660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.071660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.071660 (E_RNA) where: Base-Base interactions energy: -408.642 where: short stacking energy: -168.289 Base-Backbone interact. energy: 0.743 local terms energy: -198.172426 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -45.265 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: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -593.379500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.379500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.379500 (E_RNA) where: Base-Base interactions energy: -398.482 where: short stacking energy: -179.441 Base-Backbone interact. energy: -1.811 local terms energy: -193.086371 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -51.047 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: 81 Temperature: 1.150000 Total energy: -500.299560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.299560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.299560 (E_RNA) where: Base-Base interactions energy: -327.479 where: short stacking energy: -137.248 Base-Backbone interact. energy: -1.828 local terms energy: -170.992361 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -40.271 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -411.407041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.407041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.407041 (E_RNA) where: Base-Base interactions energy: -248.243 where: short stacking energy: -120.920 Base-Backbone interact. energy: 2.321 local terms energy: -165.484592 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -23.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -460.206773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.206773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.206773 (E_RNA) where: Base-Base interactions energy: -308.468 where: short stacking energy: -136.094 Base-Backbone interact. energy: -0.501 local terms energy: -151.237951 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -23.899 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: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -286.564626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.564626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.564626 (E_RNA) where: Base-Base interactions energy: -146.305 where: short stacking energy: -93.673 Base-Backbone interact. energy: 1.070 local terms energy: -141.328918 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -24.547 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: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -242.958662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.958662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.958662 (E_RNA) where: Base-Base interactions energy: -120.988 where: short stacking energy: -68.295 Base-Backbone interact. energy: 1.278 local terms energy: -123.248796 where: bonds (distance) C4'-P energy: -34.013 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -0.676 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: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -691.695204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.695204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.695204 (E_RNA) where: Base-Base interactions energy: -488.994 where: short stacking energy: -191.020 Base-Backbone interact. energy: -0.479 local terms energy: -202.221677 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -678.506069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.506069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.506069 (E_RNA) where: Base-Base interactions energy: -470.950 where: short stacking energy: -212.760 Base-Backbone interact. energy: -0.130 local terms energy: -207.425660 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -62.960 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: 82 Temperature: 1.000000 Total energy: -617.269038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.269038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.269038 (E_RNA) where: Base-Base interactions energy: -420.760 where: short stacking energy: -175.813 Base-Backbone interact. energy: -1.571 local terms energy: -194.938252 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -38.906 flat angles P-C4'-P energy: -29.413 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -630.506023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.506023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.506023 (E_RNA) where: Base-Base interactions energy: -428.471 where: short stacking energy: -185.678 Base-Backbone interact. energy: -1.992 local terms energy: -200.042968 where: bonds (distance) C4'-P energy: -35.447 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -589.015033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.015033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.015033 (E_RNA) where: Base-Base interactions energy: -391.418 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.660 local terms energy: -196.937814 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -482.068478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.068478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.068478 (E_RNA) where: Base-Base interactions energy: -311.389 where: short stacking energy: -141.955 Base-Backbone interact. energy: -0.614 local terms energy: -170.065697 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -41.663 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -22.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -434.686880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.686880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.686880 (E_RNA) where: Base-Base interactions energy: -262.711 where: short stacking energy: -142.240 Base-Backbone interact. energy: -1.675 local terms energy: -170.300545 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -425.596985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.596985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.596985 (E_RNA) where: Base-Base interactions energy: -265.025 where: short stacking energy: -131.482 Base-Backbone interact. energy: -0.959 local terms energy: -159.612839 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -23.590 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: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -267.511935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.511935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.511935 (E_RNA) where: Base-Base interactions energy: -139.186 where: short stacking energy: -87.080 Base-Backbone interact. energy: -1.149 local terms energy: -127.177103 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -13.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -271.088871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.088871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.088871 (E_RNA) where: Base-Base interactions energy: -137.473 where: short stacking energy: -72.663 Base-Backbone interact. energy: -1.416 local terms energy: -132.199492 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -42.798 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -5.288 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: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -694.198921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.198921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.198921 (E_RNA) where: Base-Base interactions energy: -476.917 where: short stacking energy: -195.616 Base-Backbone interact. energy: -1.513 local terms energy: -215.769077 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -52.164 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: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -659.258189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.258189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.258189 (E_RNA) where: Base-Base interactions energy: -439.113 where: short stacking energy: -206.266 Base-Backbone interact. energy: -0.575 local terms energy: -219.569927 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -61.108 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: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -626.262675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.262675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.262675 (E_RNA) where: Base-Base interactions energy: -431.908 where: short stacking energy: -174.055 Base-Backbone interact. energy: -0.092 local terms energy: -194.262742 where: bonds (distance) C4'-P energy: -39.866 bonds (distance) P-C4' energy: -41.333 flat angles C4'-P-C4' energy: -40.201 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -640.843712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.843712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.843712 (E_RNA) where: Base-Base interactions energy: -439.652 where: short stacking energy: -190.153 Base-Backbone interact. energy: -0.067 local terms energy: -201.124974 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -55.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -606.799634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.799634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.799634 (E_RNA) where: Base-Base interactions energy: -403.543 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.506 local terms energy: -202.750695 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -47.074 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -494.762514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.762514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.762514 (E_RNA) where: Base-Base interactions energy: -330.703 where: short stacking energy: -142.910 Base-Backbone interact. energy: 0.552 local terms energy: -164.611509 where: bonds (distance) C4'-P energy: -33.897 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -39.646 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -32.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -406.505466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.505466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.505466 (E_RNA) where: Base-Base interactions energy: -243.985 where: short stacking energy: -112.992 Base-Backbone interact. energy: 0.806 local terms energy: -163.327074 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -21.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -431.777413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.777413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.777413 (E_RNA) where: Base-Base interactions energy: -259.464 where: short stacking energy: -131.191 Base-Backbone interact. energy: -0.261 local terms energy: -172.052829 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -38.508 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -20.872 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: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -263.989797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.989797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.989797 (E_RNA) where: Base-Base interactions energy: -135.192 where: short stacking energy: -74.790 Base-Backbone interact. energy: 1.174 local terms energy: -129.972161 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -8.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -275.479390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.479390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.479390 (E_RNA) where: Base-Base interactions energy: -140.808 where: short stacking energy: -95.097 Base-Backbone interact. energy: 1.608 local terms energy: -136.279051 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -682.585145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.585145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.585145 (E_RNA) where: Base-Base interactions energy: -466.260 where: short stacking energy: -196.292 Base-Backbone interact. energy: -2.067 local terms energy: -214.257580 where: bonds (distance) C4'-P energy: -46.053 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -672.009499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.009499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.009499 (E_RNA) where: Base-Base interactions energy: -453.775 where: short stacking energy: -202.846 Base-Backbone interact. energy: -0.085 local terms energy: -218.150139 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -59.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -643.433390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.433390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.433390 (E_RNA) where: Base-Base interactions energy: -447.482 where: short stacking energy: -187.679 Base-Backbone interact. energy: 3.937 local terms energy: -199.888123 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -44.540 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -48.553 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: 84 Temperature: 1.050000 Total energy: -603.603630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.603630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.603630 (E_RNA) where: Base-Base interactions energy: -406.493 where: short stacking energy: -168.412 Base-Backbone interact. energy: -2.326 local terms energy: -194.784683 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -50.470 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: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -606.736303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.736303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.736303 (E_RNA) where: Base-Base interactions energy: -422.594 where: short stacking energy: -187.500 Base-Backbone interact. energy: -1.521 local terms energy: -182.622079 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -495.226404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.226404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.226404 (E_RNA) where: Base-Base interactions energy: -330.295 where: short stacking energy: -139.035 Base-Backbone interact. energy: 1.135 local terms energy: -166.066448 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -477.279950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.279950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.279950 (E_RNA) where: Base-Base interactions energy: -313.822 where: short stacking energy: -127.119 Base-Backbone interact. energy: -0.803 local terms energy: -162.655428 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -20.051 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: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -399.869825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.869825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.869825 (E_RNA) where: Base-Base interactions energy: -252.014 where: short stacking energy: -123.944 Base-Backbone interact. energy: 0.416 local terms energy: -148.271948 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -37.808 flat angles C4'-P-C4' energy: -36.996 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -18.035 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: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -274.997813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.997813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.997813 (E_RNA) where: Base-Base interactions energy: -138.530 where: short stacking energy: -85.832 Base-Backbone interact. energy: -0.171 local terms energy: -136.297126 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -10.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -257.227655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.227655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.227655 (E_RNA) where: Base-Base interactions energy: -129.235 where: short stacking energy: -85.009 Base-Backbone interact. energy: 1.810 local terms energy: -129.802139 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -6.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -686.087940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.087940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.087940 (E_RNA) where: Base-Base interactions energy: -473.024 where: short stacking energy: -202.321 Base-Backbone interact. energy: 0.560 local terms energy: -213.623544 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -52.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -667.203169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.203169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.203169 (E_RNA) where: Base-Base interactions energy: -451.653 where: short stacking energy: -205.348 Base-Backbone interact. energy: -1.421 local terms energy: -214.129279 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -49.011 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -56.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -638.026147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.026147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.026147 (E_RNA) where: Base-Base interactions energy: -423.796 where: short stacking energy: -181.619 Base-Backbone interact. energy: -0.786 local terms energy: -213.444305 where: bonds (distance) C4'-P energy: -40.931 bonds (distance) P-C4' energy: -43.333 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -52.681 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: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -616.952384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.952384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.952384 (E_RNA) where: Base-Base interactions energy: -416.514 where: short stacking energy: -186.136 Base-Backbone interact. energy: -1.724 local terms energy: -198.715124 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -51.381 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: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -619.180403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.180403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.180403 (E_RNA) where: Base-Base interactions energy: -432.822 where: short stacking energy: -194.437 Base-Backbone interact. energy: -2.202 local terms energy: -184.157135 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -506.314015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.314015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.314015 (E_RNA) where: Base-Base interactions energy: -325.676 where: short stacking energy: -132.689 Base-Backbone interact. energy: -0.353 local terms energy: -180.284441 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -31.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -484.245185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.245185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.245185 (E_RNA) where: Base-Base interactions energy: -320.997 where: short stacking energy: -138.308 Base-Backbone interact. energy: 0.967 local terms energy: -164.215182 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -364.515581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.515581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.515581 (E_RNA) where: Base-Base interactions energy: -211.912 where: short stacking energy: -104.736 Base-Backbone interact. energy: -0.805 local terms energy: -151.797726 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -36.227 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -273.692495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.692495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.692495 (E_RNA) where: Base-Base interactions energy: -143.015 where: short stacking energy: -67.079 Base-Backbone interact. energy: -1.688 local terms energy: -128.989745 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -11.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -260.276217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.276217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.276217 (E_RNA) where: Base-Base interactions energy: -134.960 where: short stacking energy: -78.234 Base-Backbone interact. energy: 0.297 local terms energy: -125.613665 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -5.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -674.602615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.602615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.602615 (E_RNA) where: Base-Base interactions energy: -481.025 where: short stacking energy: -183.522 Base-Backbone interact. energy: -0.654 local terms energy: -192.923908 where: bonds (distance) C4'-P energy: -32.086 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -651.996212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.996212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.996212 (E_RNA) where: Base-Base interactions energy: -440.828 where: short stacking energy: -199.817 Base-Backbone interact. energy: -0.025 local terms energy: -211.143188 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -54.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -645.105505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.105505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.105505 (E_RNA) where: Base-Base interactions energy: -435.595 where: short stacking energy: -203.846 Base-Backbone interact. energy: 0.327 local terms energy: -209.837462 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -58.798 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: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -606.952017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.952017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.952017 (E_RNA) where: Base-Base interactions energy: -405.998 where: short stacking energy: -182.453 Base-Backbone interact. energy: 0.850 local terms energy: -201.803756 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -44.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -571.410104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.410104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.410104 (E_RNA) where: Base-Base interactions energy: -394.941 where: short stacking energy: -171.165 Base-Backbone interact. energy: -1.466 local terms energy: -175.003216 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -508.935383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.935383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.935383 (E_RNA) where: Base-Base interactions energy: -339.712 where: short stacking energy: -139.733 Base-Backbone interact. energy: -0.722 local terms energy: -168.500873 where: bonds (distance) C4'-P energy: -40.354 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -25.101 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: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -440.186269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.186269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.186269 (E_RNA) where: Base-Base interactions energy: -287.427 where: short stacking energy: -130.639 Base-Backbone interact. energy: -1.837 local terms energy: -150.922290 where: bonds (distance) C4'-P energy: -34.218 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -13.093 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: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -376.801440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.801440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.801440 (E_RNA) where: Base-Base interactions energy: -254.669 where: short stacking energy: -101.963 Base-Backbone interact. energy: -1.006 local terms energy: -121.127340 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -16.226 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: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -251.819192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.819192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.819192 (E_RNA) where: Base-Base interactions energy: -140.437 where: short stacking energy: -88.725 Base-Backbone interact. energy: 1.049 local terms energy: -112.431613 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -9.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -261.811218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.811218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.811218 (E_RNA) where: Base-Base interactions energy: -151.448 where: short stacking energy: -69.738 Base-Backbone interact. energy: 2.976 local terms energy: -113.339255 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: 2.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -683.578234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.578234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.578234 (E_RNA) where: Base-Base interactions energy: -472.217 where: short stacking energy: -191.912 Base-Backbone interact. energy: -1.375 local terms energy: -209.985843 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -650.204115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.204115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.204115 (E_RNA) where: Base-Base interactions energy: -443.497 where: short stacking energy: -190.378 Base-Backbone interact. energy: 0.611 local terms energy: -207.317716 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -638.155628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.155628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.155628 (E_RNA) where: Base-Base interactions energy: -426.769 where: short stacking energy: -190.973 Base-Backbone interact. energy: 1.336 local terms energy: -212.722742 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -54.618 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: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -622.449528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.449528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.449528 (E_RNA) where: Base-Base interactions energy: -423.131 where: short stacking energy: -184.554 Base-Backbone interact. energy: -0.701 local terms energy: -198.617120 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -599.356790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.356790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.356790 (E_RNA) where: Base-Base interactions energy: -398.430 where: short stacking energy: -168.999 Base-Backbone interact. energy: -0.229 local terms energy: -200.697558 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -46.859 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -493.862993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.862993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.862993 (E_RNA) where: Base-Base interactions energy: -345.027 where: short stacking energy: -139.918 Base-Backbone interact. energy: -1.554 local terms energy: -147.282301 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -25.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -433.957719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.957719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.957719 (E_RNA) where: Base-Base interactions energy: -268.628 where: short stacking energy: -119.415 Base-Backbone interact. energy: -1.285 local terms energy: -164.044788 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -38.345 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -20.405 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: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -364.156614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.156614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.156614 (E_RNA) where: Base-Base interactions energy: -222.758 where: short stacking energy: -104.730 Base-Backbone interact. energy: -0.943 local terms energy: -140.455800 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -36.687 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -15.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -263.998705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.998705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.998705 (E_RNA) where: Base-Base interactions energy: -136.374 where: short stacking energy: -80.938 Base-Backbone interact. energy: 2.454 local terms energy: -130.078231 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -8.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -238.595581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.595581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.595581 (E_RNA) where: Base-Base interactions energy: -124.005 where: short stacking energy: -70.321 Base-Backbone interact. energy: 5.336 local terms energy: -119.925765 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -17.154 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: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -663.345624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.345624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.345624 (E_RNA) where: Base-Base interactions energy: -443.426 where: short stacking energy: -195.486 Base-Backbone interact. energy: -0.374 local terms energy: -219.545297 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -52.426 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: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -668.880902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.880902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.880902 (E_RNA) where: Base-Base interactions energy: -462.105 where: short stacking energy: -184.070 Base-Backbone interact. energy: -0.171 local terms energy: -206.604973 where: bonds (distance) C4'-P energy: -37.817 bonds (distance) P-C4' energy: -41.158 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -675.890977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.890977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.890977 (E_RNA) where: Base-Base interactions energy: -471.239 where: short stacking energy: -203.981 Base-Backbone interact. energy: -1.897 local terms energy: -202.755650 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -57.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -636.062309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.062309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.062309 (E_RNA) where: Base-Base interactions energy: -422.780 where: short stacking energy: -187.365 Base-Backbone interact. energy: 0.280 local terms energy: -213.562815 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -584.826502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.826502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.826502 (E_RNA) where: Base-Base interactions energy: -391.516 where: short stacking energy: -167.951 Base-Backbone interact. energy: -1.055 local terms energy: -192.256106 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -45.306 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: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -496.882425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.882425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.882425 (E_RNA) where: Base-Base interactions energy: -317.405 where: short stacking energy: -145.775 Base-Backbone interact. energy: 0.004 local terms energy: -179.481386 where: bonds (distance) C4'-P energy: -41.753 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -453.893495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.893495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.893495 (E_RNA) where: Base-Base interactions energy: -292.876 where: short stacking energy: -150.155 Base-Backbone interact. energy: -0.548 local terms energy: -160.469444 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -42.164 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -29.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -399.614803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.614803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.614803 (E_RNA) where: Base-Base interactions energy: -246.605 where: short stacking energy: -136.676 Base-Backbone interact. energy: -1.038 local terms energy: -151.972262 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -275.962034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.962034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.962034 (E_RNA) where: Base-Base interactions energy: -152.921 where: short stacking energy: -75.521 Base-Backbone interact. energy: -0.809 local terms energy: -122.232425 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -1.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -263.876727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.876727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.876727 (E_RNA) where: Base-Base interactions energy: -123.519 where: short stacking energy: -71.726 Base-Backbone interact. energy: 1.057 local terms energy: -141.414677 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -10.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -679.502318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.502318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.502318 (E_RNA) where: Base-Base interactions energy: -463.570 where: short stacking energy: -196.852 Base-Backbone interact. energy: 0.144 local terms energy: -216.076698 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -55.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -692.203865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.203865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.203865 (E_RNA) where: Base-Base interactions energy: -467.875 where: short stacking energy: -205.713 Base-Backbone interact. energy: -0.204 local terms energy: -224.124435 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -62.283 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: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -638.709145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.709145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.709145 (E_RNA) where: Base-Base interactions energy: -440.045 where: short stacking energy: -175.756 Base-Backbone interact. energy: -0.488 local terms energy: -198.175786 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -38.072 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -48.531 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: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -626.782975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.782975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.782975 (E_RNA) where: Base-Base interactions energy: -436.653 where: short stacking energy: -181.445 Base-Backbone interact. energy: -0.141 local terms energy: -189.988289 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -49.997 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: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -553.406471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.406471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.406471 (E_RNA) where: Base-Base interactions energy: -370.828 where: short stacking energy: -162.995 Base-Backbone interact. energy: -0.673 local terms energy: -181.904623 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -38.293 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -43.764 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: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -506.520393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.520393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.520393 (E_RNA) where: Base-Base interactions energy: -341.369 where: short stacking energy: -141.148 Base-Backbone interact. energy: -0.768 local terms energy: -164.383081 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -33.212 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: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -447.695127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.695127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.695127 (E_RNA) where: Base-Base interactions energy: -288.926 where: short stacking energy: -142.957 Base-Backbone interact. energy: -0.119 local terms energy: -158.650391 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -381.984007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.984007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.984007 (E_RNA) where: Base-Base interactions energy: -226.897 where: short stacking energy: -109.009 Base-Backbone interact. energy: -0.549 local terms energy: -154.537637 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -258.961903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.961903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.961903 (E_RNA) where: Base-Base interactions energy: -129.702 where: short stacking energy: -78.188 Base-Backbone interact. energy: -0.955 local terms energy: -128.304442 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: 1.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -259.351129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.351129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.351129 (E_RNA) where: Base-Base interactions energy: -133.440 where: short stacking energy: -61.297 Base-Backbone interact. energy: -0.625 local terms energy: -125.285541 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -38.319 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -683.938243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.938243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.938243 (E_RNA) where: Base-Base interactions energy: -462.844 where: short stacking energy: -203.413 Base-Backbone interact. energy: -0.557 local terms energy: -220.537753 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -47.389 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -57.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -679.098629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.098629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.098629 (E_RNA) where: Base-Base interactions energy: -461.312 where: short stacking energy: -195.792 Base-Backbone interact. energy: 1.111 local terms energy: -218.897249 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -56.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -648.277341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.277341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.277341 (E_RNA) where: Base-Base interactions energy: -438.950 where: short stacking energy: -202.789 Base-Backbone interact. energy: -1.254 local terms energy: -208.072966 where: bonds (distance) C4'-P energy: -40.515 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -57.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -642.958250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.958250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.958250 (E_RNA) where: Base-Base interactions energy: -452.686 where: short stacking energy: -168.049 Base-Backbone interact. energy: -1.851 local terms energy: -188.421385 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -49.522 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: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -566.987252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.987252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.987252 (E_RNA) where: Base-Base interactions energy: -393.226 where: short stacking energy: -173.013 Base-Backbone interact. energy: 0.193 local terms energy: -173.953694 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -499.897623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.897623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.897623 (E_RNA) where: Base-Base interactions energy: -342.572 where: short stacking energy: -135.069 Base-Backbone interact. energy: 0.169 local terms energy: -157.494803 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -36.068 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -27.374 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: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -436.821921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.821921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.821921 (E_RNA) where: Base-Base interactions energy: -288.475 where: short stacking energy: -130.860 Base-Backbone interact. energy: 2.430 local terms energy: -150.776860 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -38.416 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -358.077561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.077561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.077561 (E_RNA) where: Base-Base interactions energy: -220.127 where: short stacking energy: -107.919 Base-Backbone interact. energy: -0.666 local terms energy: -137.284909 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -21.035 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: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -277.899325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.899325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.899325 (E_RNA) where: Base-Base interactions energy: -127.957 where: short stacking energy: -75.007 Base-Backbone interact. energy: -0.269 local terms energy: -149.672917 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -6.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -281.618305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.618305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.618305 (E_RNA) where: Base-Base interactions energy: -158.668 where: short stacking energy: -69.329 Base-Backbone interact. energy: -1.500 local terms energy: -121.449443 where: bonds (distance) C4'-P energy: -34.732 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -37.254 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -9.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -675.044508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.044508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.044508 (E_RNA) where: Base-Base interactions energy: -454.532 where: short stacking energy: -194.373 Base-Backbone interact. energy: 0.265 local terms energy: -220.777901 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -59.547 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: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -677.504450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.504450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.504450 (E_RNA) where: Base-Base interactions energy: -457.410 where: short stacking energy: -205.526 Base-Backbone interact. energy: -0.131 local terms energy: -219.963643 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -60.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -652.853996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.853996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.853996 (E_RNA) where: Base-Base interactions energy: -456.939 where: short stacking energy: -200.873 Base-Backbone interact. energy: 2.147 local terms energy: -198.061411 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -56.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -615.819443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.819443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.819443 (E_RNA) where: Base-Base interactions energy: -423.895 where: short stacking energy: -171.468 Base-Backbone interact. energy: -0.945 local terms energy: -190.979245 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -48.437 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: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -583.749229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.749229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.749229 (E_RNA) where: Base-Base interactions energy: -403.274 where: short stacking energy: -179.495 Base-Backbone interact. energy: 0.864 local terms energy: -181.339258 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -454.068107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.068107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.068107 (E_RNA) where: Base-Base interactions energy: -286.307 where: short stacking energy: -145.277 Base-Backbone interact. energy: -2.411 local terms energy: -165.350586 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -519.449064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.449064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.449064 (E_RNA) where: Base-Base interactions energy: -354.870 where: short stacking energy: -152.361 Base-Backbone interact. energy: -1.638 local terms energy: -162.940874 where: bonds (distance) C4'-P energy: -38.559 bonds (distance) P-C4' energy: -36.648 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -30.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -359.134739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.134739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.134739 (E_RNA) where: Base-Base interactions energy: -213.632 where: short stacking energy: -106.560 Base-Backbone interact. energy: -0.471 local terms energy: -145.032001 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -17.346 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: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -266.982199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.982199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.982199 (E_RNA) where: Base-Base interactions energy: -131.670 where: short stacking energy: -75.401 Base-Backbone interact. energy: -0.728 local terms energy: -134.584665 where: bonds (distance) C4'-P energy: -39.491 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -278.457971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.457971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.457971 (E_RNA) where: Base-Base interactions energy: -157.446 where: short stacking energy: -75.721 Base-Backbone interact. energy: -1.979 local terms energy: -119.033254 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -1.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -657.130870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.130870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.130870 (E_RNA) where: Base-Base interactions energy: -440.342 where: short stacking energy: -190.803 Base-Backbone interact. energy: -0.296 local terms energy: -216.492278 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -54.365 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: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -682.012910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.012910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.012910 (E_RNA) where: Base-Base interactions energy: -462.593 where: short stacking energy: -197.857 Base-Backbone interact. energy: 1.112 local terms energy: -220.532479 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -57.991 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: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -617.074512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.074512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.074512 (E_RNA) where: Base-Base interactions energy: -415.865 where: short stacking energy: -163.820 Base-Backbone interact. energy: -1.780 local terms energy: -199.430095 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -37.363 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -48.532 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: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -637.046818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.046818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.046818 (E_RNA) where: Base-Base interactions energy: -453.324 where: short stacking energy: -184.704 Base-Backbone interact. energy: -1.528 local terms energy: -182.195535 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -44.261 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: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -562.770806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.770806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.770806 (E_RNA) where: Base-Base interactions energy: -368.886 where: short stacking energy: -157.218 Base-Backbone interact. energy: -1.657 local terms energy: -192.228306 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -475.156192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.156192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.156192 (E_RNA) where: Base-Base interactions energy: -309.532 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.173 local terms energy: -165.451212 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -33.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -498.004907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.004907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.004907 (E_RNA) where: Base-Base interactions energy: -329.021 where: short stacking energy: -139.479 Base-Backbone interact. energy: -0.948 local terms energy: -168.035429 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -39.835 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -26.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -380.794765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.794765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.794765 (E_RNA) where: Base-Base interactions energy: -235.768 where: short stacking energy: -120.315 Base-Backbone interact. energy: 0.710 local terms energy: -145.736621 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -20.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -310.622703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.622703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.622703 (E_RNA) where: Base-Base interactions energy: -188.808 where: short stacking energy: -93.432 Base-Backbone interact. energy: -0.751 local terms energy: -121.063825 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -8.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -248.948122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.948122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.948122 (E_RNA) where: Base-Base interactions energy: -143.300 where: short stacking energy: -81.979 Base-Backbone interact. energy: -0.576 local terms energy: -105.072591 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -7.158 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: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -683.894026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.894026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.894026 (E_RNA) where: Base-Base interactions energy: -461.754 where: short stacking energy: -214.074 Base-Backbone interact. energy: -0.713 local terms energy: -221.426977 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -47.520 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -58.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -670.571131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.571131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.571131 (E_RNA) where: Base-Base interactions energy: -463.445 where: short stacking energy: -188.209 Base-Backbone interact. energy: 0.106 local terms energy: -207.232001 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -48.245 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -55.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -627.474076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.474076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.474076 (E_RNA) where: Base-Base interactions energy: -425.505 where: short stacking energy: -167.125 Base-Backbone interact. energy: 2.215 local terms energy: -204.184660 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -39.423 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -48.402 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: 93 Temperature: 1.050000 Total energy: -634.405246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.405246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.405246 (E_RNA) where: Base-Base interactions energy: -430.670 where: short stacking energy: -196.167 Base-Backbone interact. energy: 1.238 local terms energy: -204.973675 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -55.345 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: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -569.538984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.538984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.538984 (E_RNA) where: Base-Base interactions energy: -392.627 where: short stacking energy: -166.805 Base-Backbone interact. energy: -0.608 local terms energy: -176.304237 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -523.672005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.672005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.672005 (E_RNA) where: Base-Base interactions energy: -364.080 where: short stacking energy: -143.645 Base-Backbone interact. energy: 0.438 local terms energy: -160.029857 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -30.256 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: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -461.911722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.911722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.911722 (E_RNA) where: Base-Base interactions energy: -290.629 where: short stacking energy: -132.208 Base-Backbone interact. energy: -0.466 local terms energy: -170.816393 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -31.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -386.240450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.240450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.240450 (E_RNA) where: Base-Base interactions energy: -242.215 where: short stacking energy: -110.009 Base-Backbone interact. energy: -2.034 local terms energy: -141.991301 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -17.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -284.489950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.489950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.489950 (E_RNA) where: Base-Base interactions energy: -172.700 where: short stacking energy: -90.112 Base-Backbone interact. energy: -1.238 local terms energy: -110.552710 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -3.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -275.526959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.526959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.526959 (E_RNA) where: Base-Base interactions energy: -150.518 where: short stacking energy: -75.849 Base-Backbone interact. energy: 0.363 local terms energy: -125.372605 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -7.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -692.683225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.683225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.683225 (E_RNA) where: Base-Base interactions energy: -469.016 where: short stacking energy: -214.152 Base-Backbone interact. energy: -1.209 local terms energy: -222.458891 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -62.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -702.293284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.293284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.293284 (E_RNA) where: Base-Base interactions energy: -481.393 where: short stacking energy: -211.003 Base-Backbone interact. energy: -0.693 local terms energy: -220.207431 where: bonds (distance) C4'-P energy: -32.195 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -37.744 tors. eta vs tors. theta energy: -62.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -632.318553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.318553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.318553 (E_RNA) where: Base-Base interactions energy: -432.344 where: short stacking energy: -190.911 Base-Backbone interact. energy: -0.164 local terms energy: -199.810288 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -47.229 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: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -641.058431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.058431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.058431 (E_RNA) where: Base-Base interactions energy: -429.467 where: short stacking energy: -188.849 Base-Backbone interact. energy: -0.770 local terms energy: -210.821889 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -53.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -533.095877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.095877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.095877 (E_RNA) where: Base-Base interactions energy: -358.284 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.954 local terms energy: -173.858143 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -573.441646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.441646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.441646 (E_RNA) where: Base-Base interactions energy: -381.530 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.913 local terms energy: -190.998477 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -437.674838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.674838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.674838 (E_RNA) where: Base-Base interactions energy: -261.719 where: short stacking energy: -124.746 Base-Backbone interact. energy: -2.147 local terms energy: -173.808638 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -29.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -374.093748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.093748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.093748 (E_RNA) where: Base-Base interactions energy: -234.260 where: short stacking energy: -109.326 Base-Backbone interact. energy: 2.398 local terms energy: -142.232571 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -18.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -285.196271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.196271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.196271 (E_RNA) where: Base-Base interactions energy: -152.497 where: short stacking energy: -80.460 Base-Backbone interact. energy: -0.712 local terms energy: -131.987486 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -22.411 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: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -253.033850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.033850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.033850 (E_RNA) where: Base-Base interactions energy: -130.793 where: short stacking energy: -80.712 Base-Backbone interact. energy: -0.378 local terms energy: -121.863021 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -7.201 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: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -688.722016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.722016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.722016 (E_RNA) where: Base-Base interactions energy: -464.019 where: short stacking energy: -213.897 Base-Backbone interact. energy: -2.146 local terms energy: -222.557436 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -40.090 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -63.468 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: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -658.179060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.179060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.179060 (E_RNA) where: Base-Base interactions energy: -460.804 where: short stacking energy: -185.002 Base-Backbone interact. energy: -1.301 local terms energy: -196.074083 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -41.475 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -46.498 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: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -657.274094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.274094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.274094 (E_RNA) where: Base-Base interactions energy: -438.598 where: short stacking energy: -200.632 Base-Backbone interact. energy: -1.094 local terms energy: -217.581744 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -53.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -650.815596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.815596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.815596 (E_RNA) where: Base-Base interactions energy: -455.085 where: short stacking energy: -187.338 Base-Backbone interact. energy: -1.058 local terms energy: -194.672662 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -550.576678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.576678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.576678 (E_RNA) where: Base-Base interactions energy: -374.212 where: short stacking energy: -152.980 Base-Backbone interact. energy: -0.550 local terms energy: -175.815231 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -558.892328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.892328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.892328 (E_RNA) where: Base-Base interactions energy: -381.870 where: short stacking energy: -167.382 Base-Backbone interact. energy: 0.871 local terms energy: -177.893832 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -38.752 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -43.157 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: 95 Temperature: 1.200000 Total energy: -457.707756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.707756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.707756 (E_RNA) where: Base-Base interactions energy: -298.694 where: short stacking energy: -151.702 Base-Backbone interact. energy: 0.512 local terms energy: -159.525170 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -349.660237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.660237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.660237 (E_RNA) where: Base-Base interactions energy: -219.812 where: short stacking energy: -98.764 Base-Backbone interact. energy: -0.134 local terms energy: -129.713658 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -11.948 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: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -296.800529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.800529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.800529 (E_RNA) where: Base-Base interactions energy: -168.062 where: short stacking energy: -87.219 Base-Backbone interact. energy: 0.849 local terms energy: -129.587275 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -9.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -284.315323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.315323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.315323 (E_RNA) where: Base-Base interactions energy: -152.953 where: short stacking energy: -82.551 Base-Backbone interact. energy: -0.491 local terms energy: -130.871109 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -12.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -691.238177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.238177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.238177 (E_RNA) where: Base-Base interactions energy: -467.233 where: short stacking energy: -214.720 Base-Backbone interact. energy: -0.585 local terms energy: -223.420074 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -62.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -668.345052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.345052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.345052 (E_RNA) where: Base-Base interactions energy: -462.572 where: short stacking energy: -180.748 Base-Backbone interact. energy: 0.814 local terms energy: -206.587181 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -51.186 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: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -665.469544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.469544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.469544 (E_RNA) where: Base-Base interactions energy: -450.867 where: short stacking energy: -177.840 Base-Backbone interact. energy: -3.956 local terms energy: -210.647429 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -627.691420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.691420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.691420 (E_RNA) where: Base-Base interactions energy: -437.865 where: short stacking energy: -181.237 Base-Backbone interact. energy: -0.071 local terms energy: -189.755607 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -41.017 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -592.592685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.592685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.592685 (E_RNA) where: Base-Base interactions energy: -404.505 where: short stacking energy: -183.478 Base-Backbone interact. energy: -0.236 local terms energy: -187.851724 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -37.831 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -565.254106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.254106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.254106 (E_RNA) where: Base-Base interactions energy: -383.349 where: short stacking energy: -162.807 Base-Backbone interact. energy: -1.400 local terms energy: -180.505325 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -39.562 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -421.623929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.623929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.623929 (E_RNA) where: Base-Base interactions energy: -260.461 where: short stacking energy: -130.938 Base-Backbone interact. energy: -0.610 local terms energy: -160.553091 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -35.394 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -21.558 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: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -383.661698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.661698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.661698 (E_RNA) where: Base-Base interactions energy: -232.334 where: short stacking energy: -113.064 Base-Backbone interact. energy: -0.370 local terms energy: -150.957941 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -23.744 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: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -297.194886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.194886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.194886 (E_RNA) where: Base-Base interactions energy: -159.971 where: short stacking energy: -84.021 Base-Backbone interact. energy: 0.455 local terms energy: -137.678183 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -6.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -266.169659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.169659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.169659 (E_RNA) where: Base-Base interactions energy: -135.851 where: short stacking energy: -71.698 Base-Backbone interact. energy: 2.602 local terms energy: -132.920741 where: bonds (distance) C4'-P energy: -42.117 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -35.656 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -2.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -688.771677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.771677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.771677 (E_RNA) where: Base-Base interactions energy: -465.131 where: short stacking energy: -191.080 Base-Backbone interact. energy: 0.467 local terms energy: -224.107702 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -59.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -689.604325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.604325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.604325 (E_RNA) where: Base-Base interactions energy: -480.780 where: short stacking energy: -188.543 Base-Backbone interact. energy: -3.026 local terms energy: -205.798288 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -52.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -664.642239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.642239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.642239 (E_RNA) where: Base-Base interactions energy: -454.415 where: short stacking energy: -189.284 Base-Backbone interact. energy: -1.294 local terms energy: -208.933466 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -629.636266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.636266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.636266 (E_RNA) where: Base-Base interactions energy: -434.389 where: short stacking energy: -202.933 Base-Backbone interact. energy: -0.695 local terms energy: -194.551626 where: bonds (distance) C4'-P energy: -33.317 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -39.447 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -59.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -593.245337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.245337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.245337 (E_RNA) where: Base-Base interactions energy: -405.656 where: short stacking energy: -184.379 Base-Backbone interact. energy: -1.045 local terms energy: -186.545053 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -549.334928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.334928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.334928 (E_RNA) where: Base-Base interactions energy: -370.532 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.809 local terms energy: -177.993422 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -38.629 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -437.225238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.225238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.225238 (E_RNA) where: Base-Base interactions energy: -295.480 where: short stacking energy: -123.879 Base-Backbone interact. energy: 0.388 local terms energy: -142.132751 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -34.798 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -409.591639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.591639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.591639 (E_RNA) where: Base-Base interactions energy: -253.857 where: short stacking energy: -128.316 Base-Backbone interact. energy: -0.176 local terms energy: -155.559415 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -285.242200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.242200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.242200 (E_RNA) where: Base-Base interactions energy: -158.015 where: short stacking energy: -86.168 Base-Backbone interact. energy: -0.310 local terms energy: -126.917019 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -10.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -254.281282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.281282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.281282 (E_RNA) where: Base-Base interactions energy: -132.449 where: short stacking energy: -67.761 Base-Backbone interact. energy: 0.118 local terms energy: -121.949833 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: 0.089 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: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -678.548595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.548595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.548595 (E_RNA) where: Base-Base interactions energy: -473.934 where: short stacking energy: -190.528 Base-Backbone interact. energy: -1.622 local terms energy: -202.992863 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -36.599 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -51.531 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: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -680.559616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.559616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.559616 (E_RNA) where: Base-Base interactions energy: -468.803 where: short stacking energy: -201.755 Base-Backbone interact. energy: -0.808 local terms energy: -210.948203 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -39.355 flat angles C4'-P-C4' energy: -46.395 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -58.008 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: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -663.013393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.013393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.013393 (E_RNA) where: Base-Base interactions energy: -447.535 where: short stacking energy: -194.297 Base-Backbone interact. energy: -0.685 local terms energy: -214.793846 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -55.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -623.483677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.483677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.483677 (E_RNA) where: Base-Base interactions energy: -429.641 where: short stacking energy: -198.525 Base-Backbone interact. energy: -1.584 local terms energy: -192.258446 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -36.083 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -51.732 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: 98 Temperature: 1.100000 Total energy: -559.905435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.905435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.905435 (E_RNA) where: Base-Base interactions energy: -376.269 where: short stacking energy: -152.278 Base-Backbone interact. energy: -1.025 local terms energy: -182.611389 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -543.032356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.032356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.032356 (E_RNA) where: Base-Base interactions energy: -370.602 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.805 local terms energy: -171.625738 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -35.871 tors. eta vs tors. theta energy: -40.598 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: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -436.042537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.042537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.042537 (E_RNA) where: Base-Base interactions energy: -259.296 where: short stacking energy: -146.031 Base-Backbone interact. energy: -0.675 local terms energy: -176.071654 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -30.877 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: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -428.490153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.490153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.490153 (E_RNA) where: Base-Base interactions energy: -271.035 where: short stacking energy: -132.090 Base-Backbone interact. energy: 2.034 local terms energy: -159.489226 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -304.920444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.920444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.920444 (E_RNA) where: Base-Base interactions energy: -164.620 where: short stacking energy: -86.505 Base-Backbone interact. energy: -1.704 local terms energy: -138.596965 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -20.672 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: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -285.437718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.437718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.437718 (E_RNA) where: Base-Base interactions energy: -133.227 where: short stacking energy: -82.474 Base-Backbone interact. energy: -0.704 local terms energy: -151.506815 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -40.012 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -22.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -696.205205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.205205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.205205 (E_RNA) where: Base-Base interactions energy: -497.705 where: short stacking energy: -201.437 Base-Backbone interact. energy: -0.593 local terms energy: -197.907725 where: bonds (distance) C4'-P energy: -36.696 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -52.805 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: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -666.605287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.605287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.605287 (E_RNA) where: Base-Base interactions energy: -453.651 where: short stacking energy: -198.504 Base-Backbone interact. energy: -1.525 local terms energy: -211.429099 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -57.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -643.930585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.930585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.930585 (E_RNA) where: Base-Base interactions energy: -440.346 where: short stacking energy: -191.808 Base-Backbone interact. energy: -0.302 local terms energy: -203.282561 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -38.110 flat angles P-C4'-P energy: -30.213 tors. eta vs tors. theta energy: -55.820 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: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -651.785671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.785671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.785671 (E_RNA) where: Base-Base interactions energy: -459.460 where: short stacking energy: -187.061 Base-Backbone interact. energy: -0.758 local terms energy: -191.567454 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -557.638499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.638499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.638499 (E_RNA) where: Base-Base interactions energy: -369.527 where: short stacking energy: -156.292 Base-Backbone interact. energy: 0.237 local terms energy: -188.347893 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -35.653 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -44.106 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: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -542.137824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.137824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.137824 (E_RNA) where: Base-Base interactions energy: -365.311 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.252 local terms energy: -176.575027 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -33.403 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -42.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -431.692605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.692605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.692605 (E_RNA) where: Base-Base interactions energy: -250.592 where: short stacking energy: -127.956 Base-Backbone interact. energy: -0.424 local terms energy: -180.677033 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -31.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -424.312758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.312758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.312758 (E_RNA) where: Base-Base interactions energy: -271.060 where: short stacking energy: -118.435 Base-Backbone interact. energy: -0.429 local terms energy: -152.823943 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -20.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -298.367761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.367761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.367761 (E_RNA) where: Base-Base interactions energy: -166.928 where: short stacking energy: -78.196 Base-Backbone interact. energy: 1.780 local terms energy: -133.220020 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: 1.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -263.178488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.178488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.178488 (E_RNA) where: Base-Base interactions energy: -153.486 where: short stacking energy: -78.325 Base-Backbone interact. energy: -0.754 local terms energy: -108.938681 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -6.139 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: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -686.095263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.095263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.095263 (E_RNA) where: Base-Base interactions energy: -481.449 where: short stacking energy: -216.303 Base-Backbone interact. energy: -0.276 local terms energy: -204.370172 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -35.912 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -34.055 tors. eta vs tors. theta energy: -58.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -686.849531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.849531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.849531 (E_RNA) where: Base-Base interactions energy: -486.375 where: short stacking energy: -191.634 Base-Backbone interact. energy: -2.105 local terms energy: -198.369612 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -46.194 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -646.756004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.756004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.756004 (E_RNA) where: Base-Base interactions energy: -443.182 where: short stacking energy: -183.544 Base-Backbone interact. energy: -2.271 local terms energy: -201.302879 where: bonds (distance) C4'-P energy: -40.528 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -627.004028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.004028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.004028 (E_RNA) where: Base-Base interactions energy: -417.984 where: short stacking energy: -186.810 Base-Backbone interact. energy: -0.719 local terms energy: -208.301132 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -46.870 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: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -584.773060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.773060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.773060 (E_RNA) where: Base-Base interactions energy: -390.710 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.681 local terms energy: -193.382076 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -44.568 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: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -590.630282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.630282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.630282 (E_RNA) where: Base-Base interactions energy: -418.615 where: short stacking energy: -176.588 Base-Backbone interact. energy: -0.563 local terms energy: -171.451526 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -40.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -447.949829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.949829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.949829 (E_RNA) where: Base-Base interactions energy: -299.000 where: short stacking energy: -130.888 Base-Backbone interact. energy: -0.645 local terms energy: -148.304898 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -27.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -415.952747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.952747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.952747 (E_RNA) where: Base-Base interactions energy: -243.837 where: short stacking energy: -115.145 Base-Backbone interact. energy: -1.330 local terms energy: -170.785711 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -21.237 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: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -333.760480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.760480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.760480 (E_RNA) where: Base-Base interactions energy: -208.879 where: short stacking energy: -98.131 Base-Backbone interact. energy: 0.817 local terms energy: -125.698432 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -4.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -284.433145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.433145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.433145 (E_RNA) where: Base-Base interactions energy: -156.272 where: short stacking energy: -91.509 Base-Backbone interact. energy: 0.783 local terms energy: -128.943861 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -13.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -687.167579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.167579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.167579 (E_RNA) where: Base-Base interactions energy: -471.238 where: short stacking energy: -192.357 Base-Backbone interact. energy: -0.378 local terms energy: -215.552032 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -40.292 tors. eta vs tors. theta energy: -52.492 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: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -661.003889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.003889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.003889 (E_RNA) where: Base-Base interactions energy: -464.683 where: short stacking energy: -187.028 Base-Backbone interact. energy: -1.461 local terms energy: -194.859974 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -52.715 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: 101 Temperature: 1.000000 Total energy: -657.263313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.263313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.263313 (E_RNA) where: Base-Base interactions energy: -442.696 where: short stacking energy: -198.505 Base-Backbone interact. energy: -0.727 local terms energy: -213.839836 where: bonds (distance) C4'-P energy: -38.525 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -54.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -637.207175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.207175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.207175 (E_RNA) where: Base-Base interactions energy: -430.543 where: short stacking energy: -192.023 Base-Backbone interact. energy: -1.141 local terms energy: -205.523019 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -51.317 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: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -588.257545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.257545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.257545 (E_RNA) where: Base-Base interactions energy: -386.947 where: short stacking energy: -176.171 Base-Backbone interact. energy: -0.250 local terms energy: -201.061080 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -53.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -556.046922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.046922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.046922 (E_RNA) where: Base-Base interactions energy: -372.824 where: short stacking energy: -151.361 Base-Backbone interact. energy: 0.166 local terms energy: -183.389582 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -43.831 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: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -474.654572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.654572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.654572 (E_RNA) where: Base-Base interactions energy: -307.839 where: short stacking energy: -169.101 Base-Backbone interact. energy: -0.229 local terms energy: -166.587300 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -398.438571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.438571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.438571 (E_RNA) where: Base-Base interactions energy: -246.244 where: short stacking energy: -119.950 Base-Backbone interact. energy: 1.398 local terms energy: -153.593318 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -26.090 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: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -365.771677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.771677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.771677 (E_RNA) where: Base-Base interactions energy: -207.250 where: short stacking energy: -100.407 Base-Backbone interact. energy: -0.718 local terms energy: -157.804222 where: bonds (distance) C4'-P energy: -39.497 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -14.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -286.629135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.629135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.629135 (E_RNA) where: Base-Base interactions energy: -154.529 where: short stacking energy: -75.546 Base-Backbone interact. energy: -1.236 local terms energy: -130.864182 where: bonds (distance) C4'-P energy: -39.256 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -10.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -690.033378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.033378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.033378 (E_RNA) where: Base-Base interactions energy: -481.750 where: short stacking energy: -206.903 Base-Backbone interact. energy: 1.765 local terms energy: -210.047796 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -48.513 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -53.372 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: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -674.297721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.297721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.297721 (E_RNA) where: Base-Base interactions energy: -469.428 where: short stacking energy: -192.990 Base-Backbone interact. energy: -1.470 local terms energy: -203.399821 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -50.657 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: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -652.301290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.301290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.301290 (E_RNA) where: Base-Base interactions energy: -441.345 where: short stacking energy: -201.551 Base-Backbone interact. energy: -0.851 local terms energy: -210.104851 where: bonds (distance) C4'-P energy: -41.181 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -57.295 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: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -635.677581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.677581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.677581 (E_RNA) where: Base-Base interactions energy: -431.023 where: short stacking energy: -188.520 Base-Backbone interact. energy: -0.285 local terms energy: -204.369805 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -577.128253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.128253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.128253 (E_RNA) where: Base-Base interactions energy: -392.829 where: short stacking energy: -169.375 Base-Backbone interact. energy: -0.572 local terms energy: -183.727315 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -38.097 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -46.352 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: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -557.971405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.971405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.971405 (E_RNA) where: Base-Base interactions energy: -368.982 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.657 local terms energy: -188.332489 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -385.614648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.614648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.614648 (E_RNA) where: Base-Base interactions energy: -227.128 where: short stacking energy: -104.757 Base-Backbone interact. energy: -0.340 local terms energy: -158.147454 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -38.384 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -445.955045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.955045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.955045 (E_RNA) where: Base-Base interactions energy: -275.143 where: short stacking energy: -145.709 Base-Backbone interact. energy: -0.973 local terms energy: -169.838323 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -349.520662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.520662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.520662 (E_RNA) where: Base-Base interactions energy: -207.974 where: short stacking energy: -114.118 Base-Backbone interact. energy: 0.736 local terms energy: -142.283118 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -12.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -269.567238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.567238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.567238 (E_RNA) where: Base-Base interactions energy: -141.367 where: short stacking energy: -67.880 Base-Backbone interact. energy: -1.582 local terms energy: -126.618167 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: 0.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -697.184888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.184888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.184888 (E_RNA) where: Base-Base interactions energy: -477.072 where: short stacking energy: -207.073 Base-Backbone interact. energy: -2.063 local terms energy: -218.049616 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -677.386112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.386112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.386112 (E_RNA) where: Base-Base interactions energy: -456.029 where: short stacking energy: -198.107 Base-Backbone interact. energy: -1.916 local terms energy: -219.441362 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -59.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -676.945736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.945736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.945736 (E_RNA) where: Base-Base interactions energy: -468.242 where: short stacking energy: -190.371 Base-Backbone interact. energy: -1.424 local terms energy: -207.279821 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -38.127 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -53.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -625.114998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.114998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.114998 (E_RNA) where: Base-Base interactions energy: -430.166 where: short stacking energy: -189.292 Base-Backbone interact. energy: 2.034 local terms energy: -196.983625 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -40.380 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -54.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -591.036794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.036794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.036794 (E_RNA) where: Base-Base interactions energy: -386.828 where: short stacking energy: -171.559 Base-Backbone interact. energy: -0.840 local terms energy: -203.368897 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -55.027 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: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -550.336964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.336964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.336964 (E_RNA) where: Base-Base interactions energy: -352.612 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.446 local terms energy: -197.278661 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -44.438 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: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -393.216986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.216986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.216986 (E_RNA) where: Base-Base interactions energy: -250.421 where: short stacking energy: -115.552 Base-Backbone interact. energy: -1.548 local terms energy: -141.247949 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -27.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -401.763354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.763354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.763354 (E_RNA) where: Base-Base interactions energy: -249.658 where: short stacking energy: -126.564 Base-Backbone interact. energy: 1.547 local terms energy: -153.652558 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -37.505 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -28.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -344.663795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.663795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.663795 (E_RNA) where: Base-Base interactions energy: -210.010 where: short stacking energy: -97.769 Base-Backbone interact. energy: -0.439 local terms energy: -134.215276 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -37.241 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -13.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -192.011346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.011346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.011346 (E_RNA) where: Base-Base interactions energy: -95.969 where: short stacking energy: -70.742 Base-Backbone interact. energy: 0.858 local terms energy: -96.899972 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: 6.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -681.671949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.671949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.671949 (E_RNA) where: Base-Base interactions energy: -466.218 where: short stacking energy: -214.858 Base-Backbone interact. energy: 2.471 local terms energy: -217.924844 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -60.900 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: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -679.412621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.412621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.412621 (E_RNA) where: Base-Base interactions energy: -468.969 where: short stacking energy: -201.700 Base-Backbone interact. energy: 0.828 local terms energy: -211.271953 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -671.843946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.843946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.843946 (E_RNA) where: Base-Base interactions energy: -472.613 where: short stacking energy: -179.877 Base-Backbone interact. energy: -1.237 local terms energy: -197.994115 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -45.765 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -53.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -636.031562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.031562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.031562 (E_RNA) where: Base-Base interactions energy: -442.930 where: short stacking energy: -202.951 Base-Backbone interact. energy: -1.090 local terms energy: -192.010668 where: bonds (distance) C4'-P energy: -34.224 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -47.809 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: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -589.589067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.589067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.589067 (E_RNA) where: Base-Base interactions energy: -403.858 where: short stacking energy: -183.531 Base-Backbone interact. energy: -1.124 local terms energy: -184.607563 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -530.024007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.024007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.024007 (E_RNA) where: Base-Base interactions energy: -344.495 where: short stacking energy: -136.981 Base-Backbone interact. energy: -2.547 local terms energy: -182.981167 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -30.697 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: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -430.090538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.090538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.090538 (E_RNA) where: Base-Base interactions energy: -263.028 where: short stacking energy: -130.434 Base-Backbone interact. energy: -0.978 local terms energy: -166.084706 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -41.918 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -368.633451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.633451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.633451 (E_RNA) where: Base-Base interactions energy: -207.160 where: short stacking energy: -93.649 Base-Backbone interact. energy: 1.031 local terms energy: -162.504582 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -23.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -320.771340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.771340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.771340 (E_RNA) where: Base-Base interactions energy: -189.974 where: short stacking energy: -98.488 Base-Backbone interact. energy: -1.245 local terms energy: -129.551957 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -10.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -210.731413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.731413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.731413 (E_RNA) where: Base-Base interactions energy: -79.152 where: short stacking energy: -74.200 Base-Backbone interact. energy: -0.186 local terms energy: -131.393590 where: bonds (distance) C4'-P energy: -31.656 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -35.813 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -5.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -674.037802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.037802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.037802 (E_RNA) where: Base-Base interactions energy: -456.336 where: short stacking energy: -200.990 Base-Backbone interact. energy: 0.477 local terms energy: -218.179225 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -38.204 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -57.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -672.619864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.619864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.619864 (E_RNA) where: Base-Base interactions energy: -462.133 where: short stacking energy: -194.448 Base-Backbone interact. energy: 0.353 local terms energy: -210.839991 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -52.374 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: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -653.917063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.917063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.917063 (E_RNA) where: Base-Base interactions energy: -461.056 where: short stacking energy: -194.883 Base-Backbone interact. energy: -1.972 local terms energy: -190.889789 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -54.510 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: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -637.885946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.885946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.885946 (E_RNA) where: Base-Base interactions energy: -438.133 where: short stacking energy: -188.425 Base-Backbone interact. energy: -1.655 local terms energy: -198.097795 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -35.828 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -600.834995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.834995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.834995 (E_RNA) where: Base-Base interactions energy: -393.228 where: short stacking energy: -168.373 Base-Backbone interact. energy: -1.178 local terms energy: -206.429015 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -47.764 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -53.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -489.423905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.423905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.423905 (E_RNA) where: Base-Base interactions energy: -314.763 where: short stacking energy: -146.123 Base-Backbone interact. energy: -1.129 local terms energy: -173.531677 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -421.525860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.525860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.525860 (E_RNA) where: Base-Base interactions energy: -258.699 where: short stacking energy: -121.171 Base-Backbone interact. energy: 0.257 local terms energy: -163.084018 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -20.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -381.573580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.573580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.573580 (E_RNA) where: Base-Base interactions energy: -232.960 where: short stacking energy: -121.378 Base-Backbone interact. energy: 0.661 local terms energy: -149.275348 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -37.181 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -25.517 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: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -270.242468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.242468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.242468 (E_RNA) where: Base-Base interactions energy: -140.321 where: short stacking energy: -66.660 Base-Backbone interact. energy: -1.462 local terms energy: -128.459945 where: bonds (distance) C4'-P energy: -38.681 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -3.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -209.888174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.888174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.888174 (E_RNA) where: Base-Base interactions energy: -98.181 where: short stacking energy: -57.189 Base-Backbone interact. energy: -0.600 local terms energy: -111.107509 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -11.079 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: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -697.500519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.500519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.500519 (E_RNA) where: Base-Base interactions energy: -468.543 where: short stacking energy: -210.820 Base-Backbone interact. energy: -0.593 local terms energy: -228.364375 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -57.813 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: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -668.781951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.781951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.781951 (E_RNA) where: Base-Base interactions energy: -457.355 where: short stacking energy: -196.898 Base-Backbone interact. energy: -0.183 local terms energy: -211.243605 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -55.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -659.218399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.218399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.218399 (E_RNA) where: Base-Base interactions energy: -453.981 where: short stacking energy: -190.964 Base-Backbone interact. energy: -0.876 local terms energy: -204.361876 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -660.318521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.318521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.318521 (E_RNA) where: Base-Base interactions energy: -453.207 where: short stacking energy: -194.728 Base-Backbone interact. energy: -0.166 local terms energy: -206.945915 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -38.746 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -54.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -610.129372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.129372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.129372 (E_RNA) where: Base-Base interactions energy: -412.810 where: short stacking energy: -171.165 Base-Backbone interact. energy: -1.305 local terms energy: -196.013889 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -52.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -485.310793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.310793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.310793 (E_RNA) where: Base-Base interactions energy: -306.700 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.952 local terms energy: -177.658337 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -409.794903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.794903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.794903 (E_RNA) where: Base-Base interactions energy: -265.445 where: short stacking energy: -123.743 Base-Backbone interact. energy: -1.050 local terms energy: -143.299949 where: bonds (distance) C4'-P energy: -33.818 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -22.649 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: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -373.080852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.080852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.080852 (E_RNA) where: Base-Base interactions energy: -230.336 where: short stacking energy: -102.406 Base-Backbone interact. energy: -1.005 local terms energy: -141.740212 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -17.017 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: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -275.054089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.054089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.054089 (E_RNA) where: Base-Base interactions energy: -135.815 where: short stacking energy: -77.874 Base-Backbone interact. energy: -0.452 local terms energy: -138.786532 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -200.506994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.506994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.506994 (E_RNA) where: Base-Base interactions energy: -75.019 where: short stacking energy: -63.908 Base-Backbone interact. energy: 0.614 local terms energy: -126.102258 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: 4.731 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: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -695.447271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.447271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.447271 (E_RNA) where: Base-Base interactions energy: -466.365 where: short stacking energy: -211.845 Base-Backbone interact. energy: -0.851 local terms energy: -228.230858 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -58.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -689.342639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.342639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.342639 (E_RNA) where: Base-Base interactions energy: -475.634 where: short stacking energy: -203.154 Base-Backbone interact. energy: -1.055 local terms energy: -212.653248 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -56.251 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: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -648.721385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.721385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.721385 (E_RNA) where: Base-Base interactions energy: -445.485 where: short stacking energy: -193.502 Base-Backbone interact. energy: -1.450 local terms energy: -201.786181 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -645.713856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.713856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.713856 (E_RNA) where: Base-Base interactions energy: -441.473 where: short stacking energy: -188.151 Base-Backbone interact. energy: -0.734 local terms energy: -203.507293 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -29.235 tors. eta vs tors. theta energy: -53.499 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: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -598.356104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.356104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.356104 (E_RNA) where: Base-Base interactions energy: -406.824 where: short stacking energy: -181.878 Base-Backbone interact. energy: -0.078 local terms energy: -191.454259 where: bonds (distance) C4'-P energy: -36.390 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -37.550 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -57.747 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: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -505.104857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.104857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.104857 (E_RNA) where: Base-Base interactions energy: -316.397 where: short stacking energy: -151.164 Base-Backbone interact. energy: -1.216 local terms energy: -187.491945 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -40.148 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: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -403.561107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.561107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.561107 (E_RNA) where: Base-Base interactions energy: -259.358 where: short stacking energy: -131.308 Base-Backbone interact. energy: -0.139 local terms energy: -144.064511 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -28.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -383.131497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.131497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.131497 (E_RNA) where: Base-Base interactions energy: -238.548 where: short stacking energy: -115.464 Base-Backbone interact. energy: -0.914 local terms energy: -143.669633 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -11.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -277.784846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.784846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.784846 (E_RNA) where: Base-Base interactions energy: -161.741 where: short stacking energy: -78.372 Base-Backbone interact. energy: -0.876 local terms energy: -115.168085 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: 10.348 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: 107 Temperature: 1.350000 Total energy: -193.155311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.155311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.155311 (E_RNA) where: Base-Base interactions energy: -83.924 where: short stacking energy: -56.758 Base-Backbone interact. energy: -0.952 local terms energy: -108.279558 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: 5.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -697.790781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.790781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.790781 (E_RNA) where: Base-Base interactions energy: -489.847 where: short stacking energy: -212.834 Base-Backbone interact. energy: -0.869 local terms energy: -207.075099 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -27.726 tors. eta vs tors. theta energy: -54.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -659.916608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.916608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.916608 (E_RNA) where: Base-Base interactions energy: -454.885 where: short stacking energy: -199.101 Base-Backbone interact. energy: -0.678 local terms energy: -204.353361 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -48.126 flat angles C4'-P-C4' energy: -45.050 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -648.635993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.635993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.635993 (E_RNA) where: Base-Base interactions energy: -453.463 where: short stacking energy: -175.414 Base-Backbone interact. energy: -1.487 local terms energy: -193.685848 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -44.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -638.655563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.655563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.655563 (E_RNA) where: Base-Base interactions energy: -436.050 where: short stacking energy: -186.063 Base-Backbone interact. energy: -1.443 local terms energy: -201.162525 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -57.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -585.993371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.993371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.993371 (E_RNA) where: Base-Base interactions energy: -383.716 where: short stacking energy: -165.435 Base-Backbone interact. energy: 2.882 local terms energy: -205.159767 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -49.899 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: 108 Temperature: 1.150000 Total energy: -493.405991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.405991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.405991 (E_RNA) where: Base-Base interactions energy: -330.607 where: short stacking energy: -136.866 Base-Backbone interact. energy: -1.632 local terms energy: -161.167420 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -387.037129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.037129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.037129 (E_RNA) where: Base-Base interactions energy: -249.525 where: short stacking energy: -121.279 Base-Backbone interact. energy: -0.947 local terms energy: -136.564581 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -19.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -418.202567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.202567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.202567 (E_RNA) where: Base-Base interactions energy: -276.324 where: short stacking energy: -109.789 Base-Backbone interact. energy: 0.603 local terms energy: -142.481624 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -16.846 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: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -253.380896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.380896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.380896 (E_RNA) where: Base-Base interactions energy: -122.356 where: short stacking energy: -81.045 Base-Backbone interact. energy: 1.141 local terms energy: -132.165783 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -10.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -195.919623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.919623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.919623 (E_RNA) where: Base-Base interactions energy: -66.376 where: short stacking energy: -57.522 Base-Backbone interact. energy: 1.433 local terms energy: -130.976966 where: bonds (distance) C4'-P energy: -37.226 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: 0.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -703.922019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.922019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.922019 (E_RNA) where: Base-Base interactions energy: -474.250 where: short stacking energy: -207.157 Base-Backbone interact. energy: -1.290 local terms energy: -228.382141 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -48.720 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -60.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -658.538244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.538244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.538244 (E_RNA) where: Base-Base interactions energy: -453.770 where: short stacking energy: -188.472 Base-Backbone interact. energy: -0.803 local terms energy: -203.965288 where: bonds (distance) C4'-P energy: -38.148 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -49.081 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: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -650.746611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.746611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.746611 (E_RNA) where: Base-Base interactions energy: -442.742 where: short stacking energy: -192.634 Base-Backbone interact. energy: -1.034 local terms energy: -206.970857 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -53.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -630.967817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.967817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.967817 (E_RNA) where: Base-Base interactions energy: -430.558 where: short stacking energy: -190.761 Base-Backbone interact. energy: -0.401 local terms energy: -200.009226 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -35.576 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -66.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -569.552696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.552696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.552696 (E_RNA) where: Base-Base interactions energy: -368.742 where: short stacking energy: -167.007 Base-Backbone interact. energy: -0.559 local terms energy: -200.251119 where: bonds (distance) C4'-P energy: -39.163 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -45.676 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -40.305 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: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -519.873696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.873696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.873696 (E_RNA) where: Base-Base interactions energy: -333.217 where: short stacking energy: -147.742 Base-Backbone interact. energy: -0.379 local terms energy: -186.277253 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -24.791 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: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -411.867920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.867920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.867920 (E_RNA) where: Base-Base interactions energy: -272.871 where: short stacking energy: -133.634 Base-Backbone interact. energy: -0.432 local terms energy: -138.565153 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -29.270 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: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -414.515025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.515025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.515025 (E_RNA) where: Base-Base interactions energy: -273.734 where: short stacking energy: -128.504 Base-Backbone interact. energy: 2.903 local terms energy: -143.683121 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -235.425159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.425159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.425159 (E_RNA) where: Base-Base interactions energy: -117.281 where: short stacking energy: -74.281 Base-Backbone interact. energy: -0.300 local terms energy: -117.843862 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: 3.638 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: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -189.581239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.581239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.581239 (E_RNA) where: Base-Base interactions energy: -65.696 where: short stacking energy: -64.686 Base-Backbone interact. energy: -1.084 local terms energy: -122.800771 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -5.211 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: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -705.778480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.778480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.778480 (E_RNA) where: Base-Base interactions energy: -491.347 where: short stacking energy: -210.426 Base-Backbone interact. energy: -1.244 local terms energy: -213.186998 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -58.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -672.410301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.410301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.410301 (E_RNA) where: Base-Base interactions energy: -461.975 where: short stacking energy: -188.212 Base-Backbone interact. energy: -0.657 local terms energy: -209.778088 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -52.195 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: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -659.792591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.792591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.792591 (E_RNA) where: Base-Base interactions energy: -455.899 where: short stacking energy: -197.624 Base-Backbone interact. energy: -1.675 local terms energy: -202.218782 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -635.174706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.174706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.174706 (E_RNA) where: Base-Base interactions energy: -435.431 where: short stacking energy: -188.537 Base-Backbone interact. energy: -0.320 local terms energy: -199.424202 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -567.928928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.928928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.928928 (E_RNA) where: Base-Base interactions energy: -384.151 where: short stacking energy: -171.630 Base-Backbone interact. energy: -1.246 local terms energy: -182.531792 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -486.931187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.931187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.931187 (E_RNA) where: Base-Base interactions energy: -308.510 where: short stacking energy: -145.855 Base-Backbone interact. energy: -0.453 local terms energy: -177.967399 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -37.868 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -38.734 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: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -438.835523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.835523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.835523 (E_RNA) where: Base-Base interactions energy: -282.539 where: short stacking energy: -125.161 Base-Backbone interact. energy: 3.316 local terms energy: -159.612617 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -31.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -380.504704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.504704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.504704 (E_RNA) where: Base-Base interactions energy: -234.188 where: short stacking energy: -104.873 Base-Backbone interact. energy: 0.951 local terms energy: -147.267306 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -13.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -220.473765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.473765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.473765 (E_RNA) where: Base-Base interactions energy: -89.432 where: short stacking energy: -75.596 Base-Backbone interact. energy: -0.456 local terms energy: -130.585263 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -9.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -199.492266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.492266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.492266 (E_RNA) where: Base-Base interactions energy: -68.165 where: short stacking energy: -46.195 Base-Backbone interact. energy: -1.084 local terms energy: -130.243202 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -35.552 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: 2.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -697.949528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.949528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.949528 (E_RNA) where: Base-Base interactions energy: -488.636 where: short stacking energy: -200.516 Base-Backbone interact. energy: 0.073 local terms energy: -209.386900 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -55.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -665.496790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.496790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.496790 (E_RNA) where: Base-Base interactions energy: -455.552 where: short stacking energy: -205.601 Base-Backbone interact. energy: -0.630 local terms energy: -209.314394 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -44.980 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -58.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -671.812537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.812537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.812537 (E_RNA) where: Base-Base interactions energy: -479.317 where: short stacking energy: -189.224 Base-Backbone interact. energy: -2.211 local terms energy: -190.284670 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -631.790540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.790540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.790540 (E_RNA) where: Base-Base interactions energy: -430.261 where: short stacking energy: -197.912 Base-Backbone interact. energy: -1.873 local terms energy: -199.656808 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -594.655602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.655602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.655602 (E_RNA) where: Base-Base interactions energy: -399.024 where: short stacking energy: -187.926 Base-Backbone interact. energy: -1.229 local terms energy: -194.402808 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -54.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -465.558600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.558600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.558600 (E_RNA) where: Base-Base interactions energy: -311.544 where: short stacking energy: -131.997 Base-Backbone interact. energy: -1.211 local terms energy: -152.802685 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -37.131 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -460.768179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.768179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.768179 (E_RNA) where: Base-Base interactions energy: -297.251 where: short stacking energy: -124.742 Base-Backbone interact. energy: -1.021 local terms energy: -162.496275 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -27.955 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: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -404.986745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.986745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.986745 (E_RNA) where: Base-Base interactions energy: -233.674 where: short stacking energy: -112.516 Base-Backbone interact. energy: 2.206 local terms energy: -173.518728 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -41.220 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -20.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -195.249498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.249498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.249498 (E_RNA) where: Base-Base interactions energy: -84.495 where: short stacking energy: -59.981 Base-Backbone interact. energy: -0.430 local terms energy: -110.324786 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -35.478 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: 1.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -324.589304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.589304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.589304 (E_RNA) where: Base-Base interactions energy: -192.086 where: short stacking energy: -92.439 Base-Backbone interact. energy: 2.659 local terms energy: -135.162074 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -34.678 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -7.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -701.615900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.615900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.615900 (E_RNA) where: Base-Base interactions energy: -479.521 where: short stacking energy: -205.437 Base-Backbone interact. energy: -0.373 local terms energy: -221.722284 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -54.497 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: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -673.326471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.326471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.326471 (E_RNA) where: Base-Base interactions energy: -460.803 where: short stacking energy: -191.664 Base-Backbone interact. energy: -0.393 local terms energy: -212.130362 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -638.710825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.710825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.710825 (E_RNA) where: Base-Base interactions energy: -427.554 where: short stacking energy: -187.299 Base-Backbone interact. energy: 1.702 local terms energy: -212.858768 where: bonds (distance) C4'-P energy: -43.583 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -46.802 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: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -641.551883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.551883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.551883 (E_RNA) where: Base-Base interactions energy: -435.112 where: short stacking energy: -172.755 Base-Backbone interact. energy: -1.033 local terms energy: -205.406189 where: bonds (distance) C4'-P energy: -42.124 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -53.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -560.076717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.076717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.076717 (E_RNA) where: Base-Base interactions energy: -373.286 where: short stacking energy: -164.445 Base-Backbone interact. energy: 0.199 local terms energy: -186.989875 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -40.890 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: 112 Temperature: 1.150000 Total energy: -504.020602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.020602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.020602 (E_RNA) where: Base-Base interactions energy: -332.204 where: short stacking energy: -157.754 Base-Backbone interact. energy: -0.010 local terms energy: -171.806789 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -33.018 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: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -485.528758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.528758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.528758 (E_RNA) where: Base-Base interactions energy: -313.484 where: short stacking energy: -135.406 Base-Backbone interact. energy: 0.002 local terms energy: -172.047417 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -31.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -395.106818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.106818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.106818 (E_RNA) where: Base-Base interactions energy: -227.553 where: short stacking energy: -114.574 Base-Backbone interact. energy: -0.140 local terms energy: -167.413950 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -44.315 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -24.997 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: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -332.965176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.965176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.965176 (E_RNA) where: Base-Base interactions energy: -193.237 where: short stacking energy: -99.288 Base-Backbone interact. energy: 1.727 local terms energy: -141.455985 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -15.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -193.928547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.928547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.928547 (E_RNA) where: Base-Base interactions energy: -78.913 where: short stacking energy: -58.544 Base-Backbone interact. energy: -1.223 local terms energy: -113.792767 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -0.642 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: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -688.937222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.937222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.937222 (E_RNA) where: Base-Base interactions energy: -458.047 where: short stacking energy: -195.107 Base-Backbone interact. energy: -1.778 local terms energy: -229.112640 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -52.633 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -61.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -677.411430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.411430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.411430 (E_RNA) where: Base-Base interactions energy: -462.267 where: short stacking energy: -192.583 Base-Backbone interact. energy: -0.648 local terms energy: -214.495959 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -40.400 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -57.060 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: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -642.952476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.952476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.952476 (E_RNA) where: Base-Base interactions energy: -448.349 where: short stacking energy: -189.564 Base-Backbone interact. energy: 0.906 local terms energy: -195.508793 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -46.923 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: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -640.033247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.033247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.033247 (E_RNA) where: Base-Base interactions energy: -443.942 where: short stacking energy: -176.170 Base-Backbone interact. energy: -0.230 local terms energy: -195.861515 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -573.048390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.048390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.048390 (E_RNA) where: Base-Base interactions energy: -395.829 where: short stacking energy: -158.698 Base-Backbone interact. energy: -1.548 local terms energy: -175.671600 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -40.251 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: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -540.806547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.806547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.806547 (E_RNA) where: Base-Base interactions energy: -365.041 where: short stacking energy: -160.486 Base-Backbone interact. energy: -1.100 local terms energy: -174.665521 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -35.636 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: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -462.858267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.858267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.858267 (E_RNA) where: Base-Base interactions energy: -295.935 where: short stacking energy: -151.057 Base-Backbone interact. energy: -0.576 local terms energy: -166.346468 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -33.099 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: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -385.640959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.640959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.640959 (E_RNA) where: Base-Base interactions energy: -240.279 where: short stacking energy: -123.637 Base-Backbone interact. energy: -1.022 local terms energy: -144.339768 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -344.153753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.153753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.153753 (E_RNA) where: Base-Base interactions energy: -203.097 where: short stacking energy: -98.218 Base-Backbone interact. energy: -1.087 local terms energy: -139.970026 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -18.958 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: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -226.201338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.201338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.201338 (E_RNA) where: Base-Base interactions energy: -113.307 where: short stacking energy: -51.569 Base-Backbone interact. energy: 0.110 local terms energy: -113.004929 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: 3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -686.375976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.375976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.375976 (E_RNA) where: Base-Base interactions energy: -463.290 where: short stacking energy: -205.177 Base-Backbone interact. energy: -0.578 local terms energy: -222.507200 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -61.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -666.798399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.798399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.798399 (E_RNA) where: Base-Base interactions energy: -449.946 where: short stacking energy: -185.922 Base-Backbone interact. energy: -0.767 local terms energy: -216.085149 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -51.303 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: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -650.071832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.071832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.071832 (E_RNA) where: Base-Base interactions energy: -450.219 where: short stacking energy: -192.590 Base-Backbone interact. energy: -0.909 local terms energy: -198.943688 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -51.053 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: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -636.547650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.547650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.547650 (E_RNA) where: Base-Base interactions energy: -434.503 where: short stacking energy: -174.362 Base-Backbone interact. energy: -2.094 local terms energy: -199.951040 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -603.807211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.807211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.807211 (E_RNA) where: Base-Base interactions energy: -421.827 where: short stacking energy: -188.857 Base-Backbone interact. energy: -1.058 local terms energy: -180.922191 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -47.255 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: 114 Temperature: 1.150000 Total energy: -528.551782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.551782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.551782 (E_RNA) where: Base-Base interactions energy: -346.721 where: short stacking energy: -158.796 Base-Backbone interact. energy: -0.263 local terms energy: -181.567457 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -39.936 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -37.987 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: 114 Temperature: 1.200000 Total energy: -392.905054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.905054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.905054 (E_RNA) where: Base-Base interactions energy: -257.679 where: short stacking energy: -124.248 Base-Backbone interact. energy: -1.958 local terms energy: -133.268447 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -20.994 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: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -424.559951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.559951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.559951 (E_RNA) where: Base-Base interactions energy: -265.728 where: short stacking energy: -127.389 Base-Backbone interact. energy: -0.282 local terms energy: -158.549219 where: bonds (distance) C4'-P energy: -37.891 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -39.735 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -24.724 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: 10 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -257.963185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.963185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.963185 (E_RNA) where: Base-Base interactions energy: -123.762 where: short stacking energy: -83.585 Base-Backbone interact. energy: -0.727 local terms energy: -133.473989 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -16.140 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: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -320.815668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.815668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.815668 (E_RNA) where: Base-Base interactions energy: -186.215 where: short stacking energy: -87.286 Base-Backbone interact. energy: -1.640 local terms energy: -132.961396 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -3.779 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: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -700.031824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.031824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.031824 (E_RNA) where: Base-Base interactions energy: -475.457 where: short stacking energy: -210.500 Base-Backbone interact. energy: -0.738 local terms energy: -223.836852 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -57.312 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: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -668.719338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.719338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.719338 (E_RNA) where: Base-Base interactions energy: -484.942 where: short stacking energy: -199.839 Base-Backbone interact. energy: 0.204 local terms energy: -183.980738 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -48.979 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: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -661.815442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.815442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.815442 (E_RNA) where: Base-Base interactions energy: -456.977 where: short stacking energy: -199.912 Base-Backbone interact. energy: 0.545 local terms energy: -205.383493 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -58.266 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: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -611.556291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.556291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.556291 (E_RNA) where: Base-Base interactions energy: -405.784 where: short stacking energy: -185.003 Base-Backbone interact. energy: -1.900 local terms energy: -203.872253 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -612.431997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.431997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.431997 (E_RNA) where: Base-Base interactions energy: -423.624 where: short stacking energy: -176.424 Base-Backbone interact. energy: -1.458 local terms energy: -187.350552 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -42.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -439.701203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.701203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.701203 (E_RNA) where: Base-Base interactions energy: -275.951 where: short stacking energy: -119.365 Base-Backbone interact. energy: 0.469 local terms energy: -164.219253 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -37.702 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -22.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -510.210037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.210037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.210037 (E_RNA) where: Base-Base interactions energy: -336.510 where: short stacking energy: -145.717 Base-Backbone interact. energy: -1.094 local terms energy: -172.605283 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -29.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -433.167746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.167746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.167746 (E_RNA) where: Base-Base interactions energy: -278.418 where: short stacking energy: -128.740 Base-Backbone interact. energy: -0.757 local terms energy: -153.992218 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -264.284182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.284182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.284182 (E_RNA) where: Base-Base interactions energy: -136.689 where: short stacking energy: -78.720 Base-Backbone interact. energy: 1.762 local terms energy: -129.357463 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -5.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -323.578549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.578549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.578549 (E_RNA) where: Base-Base interactions energy: -179.889 where: short stacking energy: -92.023 Base-Backbone interact. energy: 0.988 local terms energy: -144.677597 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -706.404744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.404744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.404744 (E_RNA) where: Base-Base interactions energy: -481.743 where: short stacking energy: -214.627 Base-Backbone interact. energy: -1.170 local terms energy: -223.492134 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -63.054 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: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -676.335556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.335556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.335556 (E_RNA) where: Base-Base interactions energy: -457.081 where: short stacking energy: -194.923 Base-Backbone interact. energy: -0.517 local terms energy: -218.737686 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -56.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -655.760386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.760386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.760386 (E_RNA) where: Base-Base interactions energy: -464.015 where: short stacking energy: -182.870 Base-Backbone interact. energy: 0.324 local terms energy: -192.068994 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -35.084 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -53.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -578.494474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.494474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.494474 (E_RNA) where: Base-Base interactions energy: -393.520 where: short stacking energy: -173.144 Base-Backbone interact. energy: -0.261 local terms energy: -184.712969 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -42.007 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -46.298 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: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -559.961982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.961982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.961982 (E_RNA) where: Base-Base interactions energy: -371.722 where: short stacking energy: -147.329 Base-Backbone interact. energy: -0.337 local terms energy: -187.903246 where: bonds (distance) C4'-P energy: -34.241 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -416.224875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.224875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.224875 (E_RNA) where: Base-Base interactions energy: -256.931 where: short stacking energy: -127.762 Base-Backbone interact. energy: -1.154 local terms energy: -158.140441 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -27.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -440.377979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.377979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.377979 (E_RNA) where: Base-Base interactions energy: -278.188 where: short stacking energy: -127.647 Base-Backbone interact. energy: -0.572 local terms energy: -161.617970 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -32.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -485.879932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.879932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.879932 (E_RNA) where: Base-Base interactions energy: -332.739 where: short stacking energy: -131.284 Base-Backbone interact. energy: -0.151 local terms energy: -152.990069 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -33.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -345.885445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.885445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.885445 (E_RNA) where: Base-Base interactions energy: -221.303 where: short stacking energy: -111.458 Base-Backbone interact. energy: 0.118 local terms energy: -124.700379 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -17.924 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: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -200.454364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.454364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.454364 (E_RNA) where: Base-Base interactions energy: -94.226 where: short stacking energy: -64.957 Base-Backbone interact. energy: 1.345 local terms energy: -107.573014 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: 2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -704.188214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.188214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.188214 (E_RNA) where: Base-Base interactions energy: -490.146 where: short stacking energy: -207.969 Base-Backbone interact. energy: -0.790 local terms energy: -213.252519 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -60.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -670.577038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.577038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.577038 (E_RNA) where: Base-Base interactions energy: -464.486 where: short stacking energy: -198.761 Base-Backbone interact. energy: -1.222 local terms energy: -204.869143 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -55.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -665.259025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.259025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.259025 (E_RNA) where: Base-Base interactions energy: -461.039 where: short stacking energy: -194.102 Base-Backbone interact. energy: 0.152 local terms energy: -204.372223 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -56.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -592.225575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.225575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.225575 (E_RNA) where: Base-Base interactions energy: -397.319 where: short stacking energy: -203.253 Base-Backbone interact. energy: 1.078 local terms energy: -195.984651 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -50.224 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: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -560.041601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.041601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.041601 (E_RNA) where: Base-Base interactions energy: -391.588 where: short stacking energy: -160.243 Base-Backbone interact. energy: 3.400 local terms energy: -171.853812 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -32.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -468.606979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.606979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.606979 (E_RNA) where: Base-Base interactions energy: -301.496 where: short stacking energy: -148.081 Base-Backbone interact. energy: 1.128 local terms energy: -168.238352 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -39.079 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -396.589745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.589745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.589745 (E_RNA) where: Base-Base interactions energy: -227.997 where: short stacking energy: -101.057 Base-Backbone interact. energy: -0.860 local terms energy: -167.732268 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -41.103 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -18.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -469.649727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.649727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.649727 (E_RNA) where: Base-Base interactions energy: -303.389 where: short stacking energy: -158.986 Base-Backbone interact. energy: -0.707 local terms energy: -165.554034 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -330.840463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.840463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.840463 (E_RNA) where: Base-Base interactions energy: -199.348 where: short stacking energy: -95.887 Base-Backbone interact. energy: -0.340 local terms energy: -131.151989 where: bonds (distance) C4'-P energy: -37.806 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -5.984 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: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -205.854871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.854871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.854871 (E_RNA) where: Base-Base interactions energy: -94.393 where: short stacking energy: -67.383 Base-Backbone interact. energy: 0.585 local terms energy: -112.046930 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -0.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -702.433667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.433667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.433667 (E_RNA) where: Base-Base interactions energy: -480.944 where: short stacking energy: -200.444 Base-Backbone interact. energy: -0.228 local terms energy: -221.261051 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -39.432 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -57.510 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: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -677.373995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.373995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.373995 (E_RNA) where: Base-Base interactions energy: -458.101 where: short stacking energy: -204.110 Base-Backbone interact. energy: -2.244 local terms energy: -217.029653 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -61.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -653.466607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.466607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.466607 (E_RNA) where: Base-Base interactions energy: -468.333 where: short stacking energy: -176.778 Base-Backbone interact. energy: 0.618 local terms energy: -185.751612 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -48.565 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: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -594.532786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.532786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.532786 (E_RNA) where: Base-Base interactions energy: -400.311 where: short stacking energy: -174.106 Base-Backbone interact. energy: 0.182 local terms energy: -194.403584 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -41.322 flat angles C4'-P-C4' energy: -45.386 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -50.244 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: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -565.179970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.179970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.179970 (E_RNA) where: Base-Base interactions energy: -389.590 where: short stacking energy: -162.279 Base-Backbone interact. energy: -0.126 local terms energy: -175.463453 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -33.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -449.957001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.957001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.957001 (E_RNA) where: Base-Base interactions energy: -277.128 where: short stacking energy: -109.777 Base-Backbone interact. energy: -0.610 local terms energy: -172.219222 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -35.815 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: 118 Temperature: 1.200000 Total energy: -498.864001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.864001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.864001 (E_RNA) where: Base-Base interactions energy: -307.123 where: short stacking energy: -150.745 Base-Backbone interact. energy: -0.350 local terms energy: -191.391207 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -41.906 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: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -422.937479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.937479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.937479 (E_RNA) where: Base-Base interactions energy: -275.606 where: short stacking energy: -127.619 Base-Backbone interact. energy: -2.035 local terms energy: -145.296434 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -29.907 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: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -330.457368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.457368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.457368 (E_RNA) where: Base-Base interactions energy: -210.216 where: short stacking energy: -93.315 Base-Backbone interact. energy: -2.301 local terms energy: -117.940777 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -4.962 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: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -183.580152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.580152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.580152 (E_RNA) where: Base-Base interactions energy: -77.115 where: short stacking energy: -65.875 Base-Backbone interact. energy: 0.012 local terms energy: -106.476598 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -13.170 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: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -693.487464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.487464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.487464 (E_RNA) where: Base-Base interactions energy: -475.872 where: short stacking energy: -198.925 Base-Backbone interact. energy: -2.248 local terms energy: -215.367167 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -43.028 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -58.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -686.021140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.021140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.021140 (E_RNA) where: Base-Base interactions energy: -463.012 where: short stacking energy: -193.133 Base-Backbone interact. energy: -1.452 local terms energy: -221.556901 where: bonds (distance) C4'-P energy: -38.738 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -60.456 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: 119 Temperature: 1.000000 Total energy: -652.436256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.436256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.436256 (E_RNA) where: Base-Base interactions energy: -452.394 where: short stacking energy: -187.959 Base-Backbone interact. energy: -0.503 local terms energy: -199.539570 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -581.241865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.241865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.241865 (E_RNA) where: Base-Base interactions energy: -385.316 where: short stacking energy: -169.338 Base-Backbone interact. energy: -0.143 local terms energy: -195.783180 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -48.452 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: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -555.417373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.417373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.417373 (E_RNA) where: Base-Base interactions energy: -375.289 where: short stacking energy: -154.203 Base-Backbone interact. energy: -0.059 local terms energy: -180.068896 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -36.636 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: 119 Temperature: 1.150000 Total energy: -531.300447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.300447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.300447 (E_RNA) where: Base-Base interactions energy: -331.784 where: short stacking energy: -157.317 Base-Backbone interact. energy: 0.219 local terms energy: -199.735563 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -35.209 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -46.100 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: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -474.020201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.020201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.020201 (E_RNA) where: Base-Base interactions energy: -295.123 where: short stacking energy: -141.869 Base-Backbone interact. energy: -0.325 local terms energy: -178.572613 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -41.417 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -413.375513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.375513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.375513 (E_RNA) where: Base-Base interactions energy: -276.303 where: short stacking energy: -130.164 Base-Backbone interact. energy: -0.246 local terms energy: -136.826026 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -36.793 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -27.596 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: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -343.011716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.011716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.011716 (E_RNA) where: Base-Base interactions energy: -215.534 where: short stacking energy: -109.695 Base-Backbone interact. energy: 0.768 local terms energy: -128.245992 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -7.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -178.255154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.255154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.255154 (E_RNA) where: Base-Base interactions energy: -60.709 where: short stacking energy: -54.441 Base-Backbone interact. energy: 1.032 local terms energy: -118.578537 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: 6.112 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: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -696.525125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.525125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.525125 (E_RNA) where: Base-Base interactions energy: -474.826 where: short stacking energy: -210.989 Base-Backbone interact. energy: -0.779 local terms energy: -220.920086 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -62.815 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: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -660.266039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.266039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.266039 (E_RNA) where: Base-Base interactions energy: -452.817 where: short stacking energy: -193.554 Base-Backbone interact. energy: -1.339 local terms energy: -206.109910 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -45.667 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -52.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -632.925625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.925625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.925625 (E_RNA) where: Base-Base interactions energy: -419.548 where: short stacking energy: -174.602 Base-Backbone interact. energy: 1.142 local terms energy: -214.519556 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -55.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -581.077887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.077887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.077887 (E_RNA) where: Base-Base interactions energy: -377.397 where: short stacking energy: -143.946 Base-Backbone interact. energy: -1.552 local terms energy: -202.129578 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -42.091 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: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -553.486161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.486161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.486161 (E_RNA) where: Base-Base interactions energy: -365.703 where: short stacking energy: -172.245 Base-Backbone interact. energy: 0.034 local terms energy: -187.817676 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -33.690 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -540.875204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.875204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.875204 (E_RNA) where: Base-Base interactions energy: -360.928 where: short stacking energy: -174.240 Base-Backbone interact. energy: -0.605 local terms energy: -179.341753 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -460.804625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.804625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.804625 (E_RNA) where: Base-Base interactions energy: -299.981 where: short stacking energy: -135.036 Base-Backbone interact. energy: 1.934 local terms energy: -162.757379 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -37.674 flat angles P-C4'-P energy: -15.770 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: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -420.702241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.702241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.702241 (E_RNA) where: Base-Base interactions energy: -263.303 where: short stacking energy: -119.166 Base-Backbone interact. energy: 0.817 local terms energy: -158.216177 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -37.760 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -33.129 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: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -333.987265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.987265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.987265 (E_RNA) where: Base-Base interactions energy: -199.080 where: short stacking energy: -89.357 Base-Backbone interact. energy: -0.069 local terms energy: -134.838399 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -31.231 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: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -280.457494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.457494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.457494 (E_RNA) where: Base-Base interactions energy: -146.611 where: short stacking energy: -83.059 Base-Backbone interact. energy: -0.080 local terms energy: -133.765839 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -9.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -700.386292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.386292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.386292 (E_RNA) where: Base-Base interactions energy: -469.460 where: short stacking energy: -217.559 Base-Backbone interact. energy: -0.802 local terms energy: -230.123752 where: bonds (distance) C4'-P energy: -40.906 bonds (distance) P-C4' energy: -43.196 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -61.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -640.420635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.420635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.420635 (E_RNA) where: Base-Base interactions energy: -428.909 where: short stacking energy: -192.002 Base-Backbone interact. energy: -0.569 local terms energy: -210.942729 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -54.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -662.626688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.626688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.626688 (E_RNA) where: Base-Base interactions energy: -448.797 where: short stacking energy: -202.732 Base-Backbone interact. energy: -0.676 local terms energy: -213.153775 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -33.832 tors. eta vs tors. theta energy: -55.473 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: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -551.722790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.722790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.722790 (E_RNA) where: Base-Base interactions energy: -369.993 where: short stacking energy: -157.879 Base-Backbone interact. energy: -2.033 local terms energy: -179.696577 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -43.293 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -574.009713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.009713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.009713 (E_RNA) where: Base-Base interactions energy: -392.226 where: short stacking energy: -151.644 Base-Backbone interact. energy: -2.249 local terms energy: -179.535503 where: bonds (distance) C4'-P energy: -38.157 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -44.986 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: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -548.577730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.577730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.577730 (E_RNA) where: Base-Base interactions energy: -381.241 where: short stacking energy: -150.727 Base-Backbone interact. energy: 0.235 local terms energy: -167.571745 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -43.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -410.597620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.597620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.597620 (E_RNA) where: Base-Base interactions energy: -262.953 where: short stacking energy: -107.718 Base-Backbone interact. energy: -1.147 local terms energy: -146.497151 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -33.643 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -15.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -404.398623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.398623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.398623 (E_RNA) where: Base-Base interactions energy: -265.438 where: short stacking energy: -132.070 Base-Backbone interact. energy: 4.429 local terms energy: -143.388846 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -15.936 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: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -350.243205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.243205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.243205 (E_RNA) where: Base-Base interactions energy: -202.978 where: short stacking energy: -100.912 Base-Backbone interact. energy: 0.428 local terms energy: -147.692669 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -291.881037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.881037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.881037 (E_RNA) where: Base-Base interactions energy: -167.726 where: short stacking energy: -68.690 Base-Backbone interact. energy: 1.770 local terms energy: -125.924874 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -1.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -703.416657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.416657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.416657 (E_RNA) where: Base-Base interactions energy: -481.199 where: short stacking energy: -210.756 Base-Backbone interact. energy: -1.027 local terms energy: -221.190944 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -64.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -653.669807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.669807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.669807 (E_RNA) where: Base-Base interactions energy: -450.741 where: short stacking energy: -196.433 Base-Backbone interact. energy: -0.856 local terms energy: -202.073445 where: bonds (distance) C4'-P energy: -35.105 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -49.237 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -50.687 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: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -659.836404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.836404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.836404 (E_RNA) where: Base-Base interactions energy: -454.402 where: short stacking energy: -183.954 Base-Backbone interact. energy: -1.714 local terms energy: -203.720101 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -43.739 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: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -569.152821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.152821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.152821 (E_RNA) where: Base-Base interactions energy: -383.217 where: short stacking energy: -170.357 Base-Backbone interact. energy: -0.239 local terms energy: -185.695996 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -41.095 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: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -565.034197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.034197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.034197 (E_RNA) where: Base-Base interactions energy: -394.387 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.404 local terms energy: -170.243774 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -20.086 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: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -553.137268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.137268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.137268 (E_RNA) where: Base-Base interactions energy: -353.390 where: short stacking energy: -157.894 Base-Backbone interact. energy: -0.228 local terms energy: -199.518846 where: bonds (distance) C4'-P energy: -34.743 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -426.026802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.026802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.026802 (E_RNA) where: Base-Base interactions energy: -258.792 where: short stacking energy: -124.013 Base-Backbone interact. energy: -1.084 local terms energy: -166.150901 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -24.896 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: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -386.073792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.073792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.073792 (E_RNA) where: Base-Base interactions energy: -237.009 where: short stacking energy: -107.311 Base-Backbone interact. energy: -0.850 local terms energy: -148.214959 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -37.901 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -15.731 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: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -361.892085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.892085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.892085 (E_RNA) where: Base-Base interactions energy: -222.085 where: short stacking energy: -111.055 Base-Backbone interact. energy: -0.332 local terms energy: -139.475449 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -36.967 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -13.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -322.397550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.397550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.397550 (E_RNA) where: Base-Base interactions energy: -186.824 where: short stacking energy: -96.683 Base-Backbone interact. energy: -0.059 local terms energy: -135.514075 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -16.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -697.017864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.017864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.017864 (E_RNA) where: Base-Base interactions energy: -474.953 where: short stacking energy: -201.972 Base-Backbone interact. energy: -1.537 local terms energy: -220.528192 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -57.254 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: 123 Temperature: 0.950000 Total energy: -663.193060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.193060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.193060 (E_RNA) where: Base-Base interactions energy: -453.663 where: short stacking energy: -198.074 Base-Backbone interact. energy: -1.219 local terms energy: -208.311575 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -54.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -633.757548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.757548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.757548 (E_RNA) where: Base-Base interactions energy: -438.496 where: short stacking energy: -178.094 Base-Backbone interact. energy: -1.080 local terms energy: -194.180909 where: bonds (distance) C4'-P energy: -38.749 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -570.477786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.477786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.477786 (E_RNA) where: Base-Base interactions energy: -391.212 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.225 local terms energy: -179.041024 where: bonds (distance) C4'-P energy: -34.160 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -43.401 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: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -579.494394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.494394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.494394 (E_RNA) where: Base-Base interactions energy: -394.086 where: short stacking energy: -172.768 Base-Backbone interact. energy: -0.366 local terms energy: -185.042331 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -548.762082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.762082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.762082 (E_RNA) where: Base-Base interactions energy: -370.128 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.773 local terms energy: -177.861427 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -41.031 flat angles P-C4'-P energy: -32.960 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: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -410.814498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.814498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.814498 (E_RNA) where: Base-Base interactions energy: -245.501 where: short stacking energy: -122.691 Base-Backbone interact. energy: -0.728 local terms energy: -164.585783 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -266.806171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.806171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.806171 (E_RNA) where: Base-Base interactions energy: -142.439 where: short stacking energy: -89.934 Base-Backbone interact. energy: -1.248 local terms energy: -123.119436 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -366.045775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.045775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.045775 (E_RNA) where: Base-Base interactions energy: -230.164 where: short stacking energy: -109.656 Base-Backbone interact. energy: -1.095 local terms energy: -134.786715 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -18.361 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: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -286.316479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.316479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.316479 (E_RNA) where: Base-Base interactions energy: -169.880 where: short stacking energy: -80.247 Base-Backbone interact. energy: -0.443 local terms energy: -115.993252 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -7.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -701.045844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.045844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.045844 (E_RNA) where: Base-Base interactions energy: -480.909 where: short stacking energy: -208.052 Base-Backbone interact. energy: -1.006 local terms energy: -219.130901 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -48.720 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -62.738 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: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -666.432334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.432334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.432334 (E_RNA) where: Base-Base interactions energy: -459.395 where: short stacking energy: -208.592 Base-Backbone interact. energy: 0.204 local terms energy: -207.241033 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -55.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -642.245105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.245105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.245105 (E_RNA) where: Base-Base interactions energy: -443.020 where: short stacking energy: -184.520 Base-Backbone interact. energy: -1.258 local terms energy: -197.967140 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -40.653 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -54.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -583.864565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.864565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.864565 (E_RNA) where: Base-Base interactions energy: -386.505 where: short stacking energy: -173.179 Base-Backbone interact. energy: -1.119 local terms energy: -196.240909 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -563.413157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.413157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.413157 (E_RNA) where: Base-Base interactions energy: -378.707 where: short stacking energy: -173.978 Base-Backbone interact. energy: -0.816 local terms energy: -183.889927 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -561.825618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.825618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.825618 (E_RNA) where: Base-Base interactions energy: -376.848 where: short stacking energy: -167.168 Base-Backbone interact. energy: 0.473 local terms energy: -185.450602 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -451.802166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.802166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.802166 (E_RNA) where: Base-Base interactions energy: -269.580 where: short stacking energy: -125.157 Base-Backbone interact. energy: -0.313 local terms energy: -181.909062 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -24.401 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: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -223.131195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.131195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.131195 (E_RNA) where: Base-Base interactions energy: -107.930 where: short stacking energy: -57.728 Base-Backbone interact. energy: -2.028 local terms energy: -113.173183 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -2.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -361.226796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.226796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.226796 (E_RNA) where: Base-Base interactions energy: -219.690 where: short stacking energy: -111.882 Base-Backbone interact. energy: 1.719 local terms energy: -143.255382 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -17.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -267.438556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.438556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.438556 (E_RNA) where: Base-Base interactions energy: -133.394 where: short stacking energy: -79.670 Base-Backbone interact. energy: 0.398 local terms energy: -134.442746 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -5.230 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: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -692.939218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.939218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.939218 (E_RNA) where: Base-Base interactions energy: -477.686 where: short stacking energy: -203.299 Base-Backbone interact. energy: 0.431 local terms energy: -215.683542 where: bonds (distance) C4'-P energy: -39.108 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -668.050406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.050406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.050406 (E_RNA) where: Base-Base interactions energy: -479.594 where: short stacking energy: -213.362 Base-Backbone interact. energy: -1.059 local terms energy: -187.397109 where: bonds (distance) C4'-P energy: -33.852 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -45.315 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -47.394 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: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -657.458622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.458622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.458622 (E_RNA) where: Base-Base interactions energy: -435.462 where: short stacking energy: -201.182 Base-Backbone interact. energy: -0.689 local terms energy: -221.307751 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -60.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -588.839851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.839851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.839851 (E_RNA) where: Base-Base interactions energy: -394.990 where: short stacking energy: -177.101 Base-Backbone interact. energy: -0.620 local terms energy: -193.229907 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -560.740962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.740962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.740962 (E_RNA) where: Base-Base interactions energy: -395.001 where: short stacking energy: -165.659 Base-Backbone interact. energy: -1.277 local terms energy: -164.462782 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -567.459218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.459218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.459218 (E_RNA) where: Base-Base interactions energy: -383.482 where: short stacking energy: -174.015 Base-Backbone interact. energy: -0.486 local terms energy: -183.490856 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -37.704 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -438.401404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.401404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.401404 (E_RNA) where: Base-Base interactions energy: -276.764 where: short stacking energy: -134.080 Base-Backbone interact. energy: 0.872 local terms energy: -162.510318 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -374.531539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.531539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.531539 (E_RNA) where: Base-Base interactions energy: -258.267 where: short stacking energy: -116.616 Base-Backbone interact. energy: -1.629 local terms energy: -114.635432 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -17.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -196.868127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.868127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.868127 (E_RNA) where: Base-Base interactions energy: -81.192 where: short stacking energy: -63.720 Base-Backbone interact. energy: -1.072 local terms energy: -114.603721 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -34.905 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: 3.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -321.266353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.266353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.266353 (E_RNA) where: Base-Base interactions energy: -160.374 where: short stacking energy: -93.654 Base-Backbone interact. energy: -1.073 local terms energy: -159.819700 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -19.575 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: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -690.946711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.946711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.946711 (E_RNA) where: Base-Base interactions energy: -471.741 where: short stacking energy: -205.975 Base-Backbone interact. energy: -0.725 local terms energy: -218.480989 where: bonds (distance) C4'-P energy: -41.372 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -58.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -668.276321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.276321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.276321 (E_RNA) where: Base-Base interactions energy: -452.059 where: short stacking energy: -196.149 Base-Backbone interact. energy: -1.529 local terms energy: -214.688192 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -50.552 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: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -659.252398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.252398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.252398 (E_RNA) where: Base-Base interactions energy: -453.968 where: short stacking energy: -194.371 Base-Backbone interact. energy: -0.339 local terms energy: -204.944612 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -54.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -588.826454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.826454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.826454 (E_RNA) where: Base-Base interactions energy: -390.334 where: short stacking energy: -172.890 Base-Backbone interact. energy: -0.383 local terms energy: -198.109123 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -44.723 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -569.107097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.107097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.107097 (E_RNA) where: Base-Base interactions energy: -375.635 where: short stacking energy: -173.583 Base-Backbone interact. energy: -0.244 local terms energy: -193.228637 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -50.595 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: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -576.754169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.754169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.754169 (E_RNA) where: Base-Base interactions energy: -398.217 where: short stacking energy: -168.458 Base-Backbone interact. energy: 0.866 local terms energy: -179.402515 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -457.780415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.780415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.780415 (E_RNA) where: Base-Base interactions energy: -287.911 where: short stacking energy: -143.039 Base-Backbone interact. energy: -0.716 local terms energy: -169.152479 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -43.468 flat angles P-C4'-P energy: -21.694 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: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -438.639963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.639963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.639963 (E_RNA) where: Base-Base interactions energy: -277.627 where: short stacking energy: -125.216 Base-Backbone interact. energy: -1.967 local terms energy: -159.046420 where: bonds (distance) C4'-P energy: -40.295 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -24.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -324.182447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.182447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.182447 (E_RNA) where: Base-Base interactions energy: -186.628 where: short stacking energy: -101.215 Base-Backbone interact. energy: -0.485 local terms energy: -137.069433 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -13.554 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: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -168.489254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.489254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.489254 (E_RNA) where: Base-Base interactions energy: -68.731 where: short stacking energy: -45.855 Base-Backbone interact. energy: -1.182 local terms energy: -98.576289 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: 3.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -703.968746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.968746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.968746 (E_RNA) where: Base-Base interactions energy: -467.324 where: short stacking energy: -197.180 Base-Backbone interact. energy: -1.957 local terms energy: -234.688014 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -62.181 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: 127 Temperature: 0.950000 Total energy: -685.369230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.369230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.369230 (E_RNA) where: Base-Base interactions energy: -476.728 where: short stacking energy: -206.151 Base-Backbone interact. energy: -1.552 local terms energy: -207.089010 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -29.815 tors. eta vs tors. theta energy: -60.534 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: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -660.968295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.968295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.968295 (E_RNA) where: Base-Base interactions energy: -457.684 where: short stacking energy: -188.823 Base-Backbone interact. energy: -0.435 local terms energy: -202.849353 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -54.391 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: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -582.892637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.892637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.892637 (E_RNA) where: Base-Base interactions energy: -380.901 where: short stacking energy: -174.296 Base-Backbone interact. energy: 0.473 local terms energy: -202.464792 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -27.984 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -580.757389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.757389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.757389 (E_RNA) where: Base-Base interactions energy: -399.415 where: short stacking energy: -184.214 Base-Backbone interact. energy: -2.604 local terms energy: -178.738653 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -587.256381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.256381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.256381 (E_RNA) where: Base-Base interactions energy: -398.832 where: short stacking energy: -168.518 Base-Backbone interact. energy: -1.721 local terms energy: -186.702520 where: bonds (distance) C4'-P energy: -44.608 bonds (distance) P-C4' energy: -36.434 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -38.664 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: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -428.130703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.130703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.130703 (E_RNA) where: Base-Base interactions energy: -265.790 where: short stacking energy: -125.402 Base-Backbone interact. energy: 1.285 local terms energy: -163.625222 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -36.916 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -24.838 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: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -427.233677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.233677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.233677 (E_RNA) where: Base-Base interactions energy: -259.425 where: short stacking energy: -109.520 Base-Backbone interact. energy: 0.384 local terms energy: -168.193267 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -30.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -306.277512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.277512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.277512 (E_RNA) where: Base-Base interactions energy: -168.991 where: short stacking energy: -95.475 Base-Backbone interact. energy: -0.350 local terms energy: -136.936240 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -15.099 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: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -194.923859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.923859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.923859 (E_RNA) where: Base-Base interactions energy: -70.596 where: short stacking energy: -65.801 Base-Backbone interact. energy: -0.573 local terms energy: -123.754387 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -2.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -717.569880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.569880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.569880 (E_RNA) where: Base-Base interactions energy: -493.164 where: short stacking energy: -208.918 Base-Backbone interact. energy: -2.603 local terms energy: -221.802366 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -62.088 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: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -665.077148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.077148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.077148 (E_RNA) where: Base-Base interactions energy: -450.326 where: short stacking energy: -204.569 Base-Backbone interact. energy: -0.703 local terms energy: -214.048084 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -45.433 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -58.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -653.667456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.667456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.667456 (E_RNA) where: Base-Base interactions energy: -461.086 where: short stacking energy: -188.378 Base-Backbone interact. energy: -0.798 local terms energy: -191.783578 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -589.014712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.014712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.014712 (E_RNA) where: Base-Base interactions energy: -390.379 where: short stacking energy: -179.841 Base-Backbone interact. energy: -0.763 local terms energy: -197.872733 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -38.763 flat angles C4'-P-C4' energy: -42.686 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -589.010720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.010720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.010720 (E_RNA) where: Base-Base interactions energy: -400.179 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.433 local terms energy: -188.399041 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -564.436753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.436753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.436753 (E_RNA) where: Base-Base interactions energy: -389.186 where: short stacking energy: -166.217 Base-Backbone interact. energy: 0.438 local terms energy: -175.688754 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -454.107774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.107774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.107774 (E_RNA) where: Base-Base interactions energy: -306.678 where: short stacking energy: -141.046 Base-Backbone interact. energy: -0.781 local terms energy: -146.648770 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -17.676 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: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -444.103544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.103544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.103544 (E_RNA) where: Base-Base interactions energy: -278.386 where: short stacking energy: -130.664 Base-Backbone interact. energy: -0.490 local terms energy: -165.227911 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -337.044905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.044905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.044905 (E_RNA) where: Base-Base interactions energy: -197.069 where: short stacking energy: -100.996 Base-Backbone interact. energy: -0.815 local terms energy: -139.161450 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -17.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -204.102166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.102166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.102166 (E_RNA) where: Base-Base interactions energy: -74.997 where: short stacking energy: -71.712 Base-Backbone interact. energy: -0.015 local terms energy: -129.090580 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -35.599 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -10.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -715.436144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.436144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.436144 (E_RNA) where: Base-Base interactions energy: -493.537 where: short stacking energy: -214.676 Base-Backbone interact. energy: -1.687 local terms energy: -220.212507 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -42.807 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -62.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -660.735784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.735784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.735784 (E_RNA) where: Base-Base interactions energy: -461.116 where: short stacking energy: -190.371 Base-Backbone interact. energy: -0.597 local terms energy: -199.022980 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -668.697005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.697005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.697005 (E_RNA) where: Base-Base interactions energy: -452.611 where: short stacking energy: -205.693 Base-Backbone interact. energy: -0.576 local terms energy: -215.510091 where: bonds (distance) C4'-P energy: -38.060 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -53.745 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: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -609.418185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.418185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.418185 (E_RNA) where: Base-Base interactions energy: -406.726 where: short stacking energy: -182.491 Base-Backbone interact. energy: -0.349 local terms energy: -202.343043 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -588.715731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.715731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.715731 (E_RNA) where: Base-Base interactions energy: -392.843 where: short stacking energy: -186.014 Base-Backbone interact. energy: -0.091 local terms energy: -195.782165 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -55.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -562.473671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.473671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.473671 (E_RNA) where: Base-Base interactions energy: -380.364 where: short stacking energy: -169.755 Base-Backbone interact. energy: -0.140 local terms energy: -181.969818 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -451.286623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.286623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.286623 (E_RNA) where: Base-Base interactions energy: -282.353 where: short stacking energy: -128.872 Base-Backbone interact. energy: -1.412 local terms energy: -167.521705 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -38.170 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -22.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -338.260008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.260008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.260008 (E_RNA) where: Base-Base interactions energy: -192.808 where: short stacking energy: -117.707 Base-Backbone interact. energy: -0.182 local terms energy: -145.270203 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -23.093 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: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -368.621622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.621622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.621622 (E_RNA) where: Base-Base interactions energy: -231.940 where: short stacking energy: -99.410 Base-Backbone interact. energy: -2.025 local terms energy: -134.655995 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -44.301 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -14.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -178.755560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.755560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.755560 (E_RNA) where: Base-Base interactions energy: -58.218 where: short stacking energy: -50.230 Base-Backbone interact. energy: -0.467 local terms energy: -120.071215 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: 6.760 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: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -700.441419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.441419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.441419 (E_RNA) where: Base-Base interactions energy: -485.106 where: short stacking energy: -207.244 Base-Backbone interact. energy: -1.880 local terms energy: -213.455581 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -59.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -662.565850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.565850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.565850 (E_RNA) where: Base-Base interactions energy: -443.670 where: short stacking energy: -206.654 Base-Backbone interact. energy: 0.883 local terms energy: -219.778841 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -38.392 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -58.581 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: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -659.762340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.762340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.762340 (E_RNA) where: Base-Base interactions energy: -451.176 where: short stacking energy: -183.543 Base-Backbone interact. energy: -1.413 local terms energy: -207.172887 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -41.919 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -604.347625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.347625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.347625 (E_RNA) where: Base-Base interactions energy: -412.828 where: short stacking energy: -163.101 Base-Backbone interact. energy: -1.415 local terms energy: -190.104678 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -581.279438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.279438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.279438 (E_RNA) where: Base-Base interactions energy: -390.028 where: short stacking energy: -169.435 Base-Backbone interact. energy: -1.856 local terms energy: -189.395460 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -37.901 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -41.447 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: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -567.759181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.759181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.759181 (E_RNA) where: Base-Base interactions energy: -379.185 where: short stacking energy: -179.330 Base-Backbone interact. energy: -0.135 local terms energy: -188.439244 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -48.439 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: 130 Temperature: 1.200000 Total energy: -435.157350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.157350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.157350 (E_RNA) where: Base-Base interactions energy: -261.445 where: short stacking energy: -139.373 Base-Backbone interact. energy: -0.825 local terms energy: -172.887528 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -337.571069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.571069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.571069 (E_RNA) where: Base-Base interactions energy: -195.678 where: short stacking energy: -115.546 Base-Backbone interact. energy: -0.672 local terms energy: -141.220966 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -18.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -387.013857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.013857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.013857 (E_RNA) where: Base-Base interactions energy: -251.882 where: short stacking energy: -109.626 Base-Backbone interact. energy: 0.685 local terms energy: -135.817100 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -15.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -175.653803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.653803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.653803 (E_RNA) where: Base-Base interactions energy: -62.104 where: short stacking energy: -56.807 Base-Backbone interact. energy: -1.174 local terms energy: -112.375644 where: bonds (distance) C4'-P energy: -41.720 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: 1.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -706.349902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.349902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.349902 (E_RNA) where: Base-Base interactions energy: -478.331 where: short stacking energy: -212.511 Base-Backbone interact. energy: 0.173 local terms energy: -228.191491 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -59.650 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: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -668.720490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.720490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.720490 (E_RNA) where: Base-Base interactions energy: -464.149 where: short stacking energy: -200.365 Base-Backbone interact. energy: -0.258 local terms energy: -204.313402 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -637.135537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.135537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.135537 (E_RNA) where: Base-Base interactions energy: -425.315 where: short stacking energy: -187.623 Base-Backbone interact. energy: -0.674 local terms energy: -211.146059 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -44.012 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -52.395 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: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -596.190977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.190977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.190977 (E_RNA) where: Base-Base interactions energy: -410.732 where: short stacking energy: -176.005 Base-Backbone interact. energy: 4.466 local terms energy: -189.925066 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -38.017 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -42.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -581.383773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.383773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.383773 (E_RNA) where: Base-Base interactions energy: -394.246 where: short stacking energy: -167.400 Base-Backbone interact. energy: -0.700 local terms energy: -186.437376 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -41.178 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: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -562.646108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.646108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.646108 (E_RNA) where: Base-Base interactions energy: -398.820 where: short stacking energy: -170.876 Base-Backbone interact. energy: 0.279 local terms energy: -164.105507 where: bonds (distance) C4'-P energy: -32.112 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -45.773 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: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -387.589034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.589034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.589034 (E_RNA) where: Base-Base interactions energy: -229.969 where: short stacking energy: -106.518 Base-Backbone interact. energy: -0.931 local terms energy: -156.689253 where: bonds (distance) C4'-P energy: -37.123 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -36.957 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -18.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -424.023251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.023251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.023251 (E_RNA) where: Base-Base interactions energy: -256.729 where: short stacking energy: -122.248 Base-Backbone interact. energy: -0.186 local terms energy: -167.107852 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -25.874 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: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -334.936713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.936713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.936713 (E_RNA) where: Base-Base interactions energy: -184.001 where: short stacking energy: -95.167 Base-Backbone interact. energy: -0.589 local terms energy: -150.346434 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -18.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -209.599090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.599090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.599090 (E_RNA) where: Base-Base interactions energy: -87.085 where: short stacking energy: -65.840 Base-Backbone interact. energy: 3.147 local terms energy: -125.660541 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -3.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -713.961846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.961846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.961846 (E_RNA) where: Base-Base interactions energy: -484.481 where: short stacking energy: -209.756 Base-Backbone interact. energy: -0.714 local terms energy: -228.767195 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -48.966 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -55.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -667.521819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.521819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.521819 (E_RNA) where: Base-Base interactions energy: -454.696 where: short stacking energy: -206.555 Base-Backbone interact. energy: -0.339 local terms energy: -212.487064 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -58.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -623.890130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.890130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.890130 (E_RNA) where: Base-Base interactions energy: -433.391 where: short stacking energy: -180.961 Base-Backbone interact. energy: 0.219 local terms energy: -190.717235 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -632.979563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.979563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.979563 (E_RNA) where: Base-Base interactions energy: -425.202 where: short stacking energy: -184.529 Base-Backbone interact. energy: -0.077 local terms energy: -207.699941 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -56.352 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: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -561.149250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.149250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.149250 (E_RNA) where: Base-Base interactions energy: -384.036 where: short stacking energy: -150.976 Base-Backbone interact. energy: -1.689 local terms energy: -175.424639 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -23.214 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: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -528.658931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.658931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.658931 (E_RNA) where: Base-Base interactions energy: -351.347 where: short stacking energy: -145.591 Base-Backbone interact. energy: -2.032 local terms energy: -175.278966 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -434.348434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.348434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.348434 (E_RNA) where: Base-Base interactions energy: -269.235 where: short stacking energy: -131.614 Base-Backbone interact. energy: -1.237 local terms energy: -163.876309 where: bonds (distance) C4'-P energy: -40.919 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -15.546 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: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -366.896790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.896790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.896790 (E_RNA) where: Base-Base interactions energy: -229.486 where: short stacking energy: -106.628 Base-Backbone interact. energy: 0.368 local terms energy: -137.779117 where: bonds (distance) C4'-P energy: -34.511 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -341.845713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.845713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.845713 (E_RNA) where: Base-Base interactions energy: -228.951 where: short stacking energy: -101.728 Base-Backbone interact. energy: 0.485 local terms energy: -113.380453 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -16.196 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: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -189.066560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.066560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.066560 (E_RNA) where: Base-Base interactions energy: -79.230 where: short stacking energy: -68.038 Base-Backbone interact. energy: 0.169 local terms energy: -110.006029 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: 1.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -705.467530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.467530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.467530 (E_RNA) where: Base-Base interactions energy: -480.932 where: short stacking energy: -196.225 Base-Backbone interact. energy: -0.181 local terms energy: -224.354522 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -41.099 tors. eta vs tors. theta energy: -54.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -628.588531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.588531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.588531 (E_RNA) where: Base-Base interactions energy: -431.692 where: short stacking energy: -181.567 Base-Backbone interact. energy: -2.292 local terms energy: -194.604168 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -651.478633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.478633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.478633 (E_RNA) where: Base-Base interactions energy: -458.215 where: short stacking energy: -185.359 Base-Backbone interact. energy: -1.466 local terms energy: -191.796717 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -630.922850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.922850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.922850 (E_RNA) where: Base-Base interactions energy: -427.202 where: short stacking energy: -192.987 Base-Backbone interact. energy: 0.073 local terms energy: -203.793412 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -58.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -588.127235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.127235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.127235 (E_RNA) where: Base-Base interactions energy: -390.695 where: short stacking energy: -177.652 Base-Backbone interact. energy: -1.164 local terms energy: -196.267611 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -36.072 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -543.032512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.032512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.032512 (E_RNA) where: Base-Base interactions energy: -342.942 where: short stacking energy: -153.907 Base-Backbone interact. energy: -0.831 local terms energy: -199.259570 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -46.002 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: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -454.752246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.752246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.752246 (E_RNA) where: Base-Base interactions energy: -290.149 where: short stacking energy: -155.663 Base-Backbone interact. energy: 0.140 local terms energy: -164.743705 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -39.173 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -41.422 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: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -390.647442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.647442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.647442 (E_RNA) where: Base-Base interactions energy: -241.482 where: short stacking energy: -113.466 Base-Backbone interact. energy: 2.707 local terms energy: -151.872279 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -21.366 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: 9, replica: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -346.808808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.808808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.808808 (E_RNA) where: Base-Base interactions energy: -204.445 where: short stacking energy: -119.691 Base-Backbone interact. energy: -0.386 local terms energy: -141.978553 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -25.238 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: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -186.771955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.771955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.771955 (E_RNA) where: Base-Base interactions energy: -63.153 where: short stacking energy: -54.404 Base-Backbone interact. energy: 2.416 local terms energy: -126.034488 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -5.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -695.180075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.180075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.180075 (E_RNA) where: Base-Base interactions energy: -489.143 where: short stacking energy: -216.934 Base-Backbone interact. energy: -1.838 local terms energy: -204.199131 where: bonds (distance) C4'-P energy: -38.998 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -42.079 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -53.382 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: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -632.545114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.545114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.545114 (E_RNA) where: Base-Base interactions energy: -427.638 where: short stacking energy: -190.806 Base-Backbone interact. energy: -1.632 local terms energy: -203.274585 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -48.100 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: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -651.909785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.909785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.909785 (E_RNA) where: Base-Base interactions energy: -439.401 where: short stacking energy: -207.412 Base-Backbone interact. energy: -0.509 local terms energy: -211.999647 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -47.738 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -58.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -650.889505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.889505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.889505 (E_RNA) where: Base-Base interactions energy: -449.458 where: short stacking energy: -195.664 Base-Backbone interact. energy: -1.668 local terms energy: -199.763115 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -34.305 tors. eta vs tors. theta energy: -54.417 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: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -587.321369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.321369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.321369 (E_RNA) where: Base-Base interactions energy: -411.281 where: short stacking energy: -186.380 Base-Backbone interact. energy: -0.785 local terms energy: -175.255397 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -556.329268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.329268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.329268 (E_RNA) where: Base-Base interactions energy: -379.642 where: short stacking energy: -171.280 Base-Backbone interact. energy: 0.234 local terms energy: -176.920908 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -37.934 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -50.317 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: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -470.510454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.510454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.510454 (E_RNA) where: Base-Base interactions energy: -301.189 where: short stacking energy: -138.333 Base-Backbone interact. energy: -0.556 local terms energy: -168.765125 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -401.288436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.288436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.288436 (E_RNA) where: Base-Base interactions energy: -247.101 where: short stacking energy: -113.913 Base-Backbone interact. energy: -1.645 local terms energy: -152.542889 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -328.811605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.811605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.811605 (E_RNA) where: Base-Base interactions energy: -192.849 where: short stacking energy: -104.915 Base-Backbone interact. energy: 2.631 local terms energy: -138.593657 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -193.704146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.704146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.704146 (E_RNA) where: Base-Base interactions energy: -71.554 where: short stacking energy: -62.989 Base-Backbone interact. energy: -0.583 local terms energy: -121.568000 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: 2.343 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: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -692.381311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.381311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.381311 (E_RNA) where: Base-Base interactions energy: -475.619 where: short stacking energy: -199.982 Base-Backbone interact. energy: -0.740 local terms energy: -216.022289 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -53.865 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: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -656.558223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.558223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.558223 (E_RNA) where: Base-Base interactions energy: -439.265 where: short stacking energy: -197.859 Base-Backbone interact. energy: 0.034 local terms energy: -217.326876 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -61.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -622.231062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.231062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.231062 (E_RNA) where: Base-Base interactions energy: -431.129 where: short stacking energy: -158.878 Base-Backbone interact. energy: 1.416 local terms energy: -192.517640 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -42.864 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: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -629.693733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.693733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.693733 (E_RNA) where: Base-Base interactions energy: -438.860 where: short stacking energy: -175.892 Base-Backbone interact. energy: 1.665 local terms energy: -192.499009 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -601.625749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.625749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.625749 (E_RNA) where: Base-Base interactions energy: -396.665 where: short stacking energy: -184.457 Base-Backbone interact. energy: 0.106 local terms energy: -205.066778 where: bonds (distance) C4'-P energy: -42.887 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -467.353999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.353999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.353999 (E_RNA) where: Base-Base interactions energy: -303.922 where: short stacking energy: -140.637 Base-Backbone interact. energy: -0.382 local terms energy: -163.049945 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -43.037 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -561.721313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.721313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.721313 (E_RNA) where: Base-Base interactions energy: -359.347 where: short stacking energy: -175.314 Base-Backbone interact. energy: -1.410 local terms energy: -200.964176 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -397.672573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.672573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.672573 (E_RNA) where: Base-Base interactions energy: -246.515 where: short stacking energy: -118.718 Base-Backbone interact. energy: -0.288 local terms energy: -150.869368 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -19.325 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: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -342.650247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.650247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.650247 (E_RNA) where: Base-Base interactions energy: -197.821 where: short stacking energy: -110.334 Base-Backbone interact. energy: 1.018 local terms energy: -145.846676 where: bonds (distance) C4'-P energy: -32.115 bonds (distance) P-C4' energy: -36.123 flat angles C4'-P-C4' energy: -37.449 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -26.605 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: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -190.178284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.178284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.178284 (E_RNA) where: Base-Base interactions energy: -106.318 where: short stacking energy: -45.515 Base-Backbone interact. energy: 1.251 local terms energy: -85.111125 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: 11.090 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: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -702.490361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.490361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.490361 (E_RNA) where: Base-Base interactions energy: -471.003 where: short stacking energy: -196.265 Base-Backbone interact. energy: -0.758 local terms energy: -230.729162 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -44.928 flat angles P-C4'-P energy: -37.065 tors. eta vs tors. theta energy: -57.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -664.545542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.545542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.545542 (E_RNA) where: Base-Base interactions energy: -445.072 where: short stacking energy: -205.301 Base-Backbone interact. energy: -0.438 local terms energy: -219.035068 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -45.996 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -64.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -642.326904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.326904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.326904 (E_RNA) where: Base-Base interactions energy: -437.896 where: short stacking energy: -187.696 Base-Backbone interact. energy: 0.539 local terms energy: -204.969905 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -592.992184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.992184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.992184 (E_RNA) where: Base-Base interactions energy: -413.107 where: short stacking energy: -167.665 Base-Backbone interact. energy: 2.214 local terms energy: -182.099906 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -595.209124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.209124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.209124 (E_RNA) where: Base-Base interactions energy: -405.706 where: short stacking energy: -180.855 Base-Backbone interact. energy: -0.990 local terms energy: -188.512842 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -460.420092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.420092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.420092 (E_RNA) where: Base-Base interactions energy: -290.556 where: short stacking energy: -119.863 Base-Backbone interact. energy: -0.764 local terms energy: -169.100127 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -36.645 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -515.249203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.249203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.249203 (E_RNA) where: Base-Base interactions energy: -341.245 where: short stacking energy: -149.998 Base-Backbone interact. energy: 0.544 local terms energy: -174.548769 where: bonds (distance) C4'-P energy: -35.025 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -39.961 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: 136 Temperature: 1.250000 Total energy: -388.039735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.039735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.039735 (E_RNA) where: Base-Base interactions energy: -246.658 where: short stacking energy: -113.877 Base-Backbone interact. energy: -0.437 local terms energy: -140.944253 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -315.844200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.844200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.844200 (E_RNA) where: Base-Base interactions energy: -174.535 where: short stacking energy: -97.259 Base-Backbone interact. energy: -0.214 local terms energy: -141.095504 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -17.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -198.669272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.669272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.669272 (E_RNA) where: Base-Base interactions energy: -85.140 where: short stacking energy: -58.114 Base-Backbone interact. energy: -1.115 local terms energy: -112.413657 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -37.732 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: 4.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -691.703765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.703765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.703765 (E_RNA) where: Base-Base interactions energy: -478.451 where: short stacking energy: -218.320 Base-Backbone interact. energy: -1.215 local terms energy: -212.037509 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -31.067 tors. eta vs tors. theta energy: -58.644 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: 137 Temperature: 0.950000 Total energy: -668.204657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.204657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.204657 (E_RNA) where: Base-Base interactions energy: -439.902 where: short stacking energy: -202.808 Base-Backbone interact. energy: 0.062 local terms energy: -228.364426 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -49.403 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -58.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -652.419970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.419970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.419970 (E_RNA) where: Base-Base interactions energy: -460.897 where: short stacking energy: -192.354 Base-Backbone interact. energy: 0.722 local terms energy: -192.245177 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -48.785 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: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -592.731619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.731619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.731619 (E_RNA) where: Base-Base interactions energy: -411.772 where: short stacking energy: -179.742 Base-Backbone interact. energy: -1.770 local terms energy: -179.189632 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -583.773738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.773738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.773738 (E_RNA) where: Base-Base interactions energy: -379.188 where: short stacking energy: -168.949 Base-Backbone interact. energy: -0.313 local terms energy: -204.272691 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -507.600044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.600044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.600044 (E_RNA) where: Base-Base interactions energy: -342.427 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.595 local terms energy: -164.578245 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -444.685352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.685352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.685352 (E_RNA) where: Base-Base interactions energy: -274.242 where: short stacking energy: -127.537 Base-Backbone interact. energy: -1.683 local terms energy: -168.760114 where: bonds (distance) C4'-P energy: -36.868 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -22.076 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: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -336.385242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.385242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.385242 (E_RNA) where: Base-Base interactions energy: -184.295 where: short stacking energy: -93.401 Base-Backbone interact. energy: -1.652 local terms energy: -150.438432 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -37.068 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -11.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -390.054596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.054596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.054596 (E_RNA) where: Base-Base interactions energy: -249.669 where: short stacking energy: -120.510 Base-Backbone interact. energy: -2.116 local terms energy: -138.269747 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -33.761 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -182.706093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.706093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.706093 (E_RNA) where: Base-Base interactions energy: -77.760 where: short stacking energy: -74.487 Base-Backbone interact. energy: 0.168 local terms energy: -105.114114 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: 2.544 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: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -672.421269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.421269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.421269 (E_RNA) where: Base-Base interactions energy: -456.043 where: short stacking energy: -205.259 Base-Backbone interact. energy: -0.215 local terms energy: -216.163245 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -58.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -672.636403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.636403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.636403 (E_RNA) where: Base-Base interactions energy: -458.332 where: short stacking energy: -195.093 Base-Backbone interact. energy: -1.296 local terms energy: -213.007768 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -57.527 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: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -658.967691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.967691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.967691 (E_RNA) where: Base-Base interactions energy: -451.284 where: short stacking energy: -186.412 Base-Backbone interact. energy: -1.000 local terms energy: -206.684100 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -29.760 tors. eta vs tors. theta energy: -49.699 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: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -574.090075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.090075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.090075 (E_RNA) where: Base-Base interactions energy: -393.840 where: short stacking energy: -154.283 Base-Backbone interact. energy: -1.451 local terms energy: -178.798450 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -594.061333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.061333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.061333 (E_RNA) where: Base-Base interactions energy: -394.157 where: short stacking energy: -172.358 Base-Backbone interact. energy: -0.046 local terms energy: -199.858121 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -48.175 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: 138 Temperature: 1.150000 Total energy: -494.952772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.952772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.952772 (E_RNA) where: Base-Base interactions energy: -321.393 where: short stacking energy: -146.950 Base-Backbone interact. energy: -0.193 local terms energy: -173.366728 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -41.390 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: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -443.658607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.658607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.658607 (E_RNA) where: Base-Base interactions energy: -278.760 where: short stacking energy: -132.051 Base-Backbone interact. energy: -1.574 local terms energy: -163.324547 where: bonds (distance) C4'-P energy: -36.447 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -393.182999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.182999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.182999 (E_RNA) where: Base-Base interactions energy: -228.813 where: short stacking energy: -109.194 Base-Backbone interact. energy: -0.341 local terms energy: -164.029352 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -358.856158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.856158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.856158 (E_RNA) where: Base-Base interactions energy: -221.912 where: short stacking energy: -107.365 Base-Backbone interact. energy: 0.213 local terms energy: -137.157490 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -16.413 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: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -201.253220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.253220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.253220 (E_RNA) where: Base-Base interactions energy: -95.006 where: short stacking energy: -58.855 Base-Backbone interact. energy: -1.500 local terms energy: -104.747437 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: 3.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -680.618416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.618416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.618416 (E_RNA) where: Base-Base interactions energy: -469.365 where: short stacking energy: -207.493 Base-Backbone interact. energy: 0.478 local terms energy: -211.732019 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -60.539 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: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -699.073174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.073174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.073174 (E_RNA) where: Base-Base interactions energy: -478.265 where: short stacking energy: -199.508 Base-Backbone interact. energy: 1.150 local terms energy: -221.957678 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -58.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -664.966477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.966477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.966477 (E_RNA) where: Base-Base interactions energy: -451.457 where: short stacking energy: -192.720 Base-Backbone interact. energy: -1.435 local terms energy: -212.075126 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -56.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -572.186824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.186824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.186824 (E_RNA) where: Base-Base interactions energy: -379.997 where: short stacking energy: -166.694 Base-Backbone interact. energy: -1.692 local terms energy: -190.497630 where: bonds (distance) C4'-P energy: -34.185 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -34.097 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: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -586.174744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.174744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.174744 (E_RNA) where: Base-Base interactions energy: -376.898 where: short stacking energy: -163.207 Base-Backbone interact. energy: -1.195 local terms energy: -208.080881 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -52.015 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: 139 Temperature: 1.150000 Total energy: -515.357640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.357640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.357640 (E_RNA) where: Base-Base interactions energy: -341.926 where: short stacking energy: -156.020 Base-Backbone interact. energy: -0.696 local terms energy: -172.735997 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -45.261 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: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -437.261161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.261161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.261161 (E_RNA) where: Base-Base interactions energy: -292.114 where: short stacking energy: -154.050 Base-Backbone interact. energy: 0.514 local terms energy: -145.660422 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -315.156673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.156673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.156673 (E_RNA) where: Base-Base interactions energy: -160.091 where: short stacking energy: -89.660 Base-Backbone interact. energy: -0.613 local terms energy: -154.452686 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -10.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -389.976855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.976855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.976855 (E_RNA) where: Base-Base interactions energy: -261.352 where: short stacking energy: -115.248 Base-Backbone interact. energy: -1.027 local terms energy: -127.598660 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -15.332 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: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -211.119491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.119491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.119491 (E_RNA) where: Base-Base interactions energy: -92.329 where: short stacking energy: -56.047 Base-Backbone interact. energy: -1.052 local terms energy: -117.738277 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -37.983 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: 2.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -692.751963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.751963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.751963 (E_RNA) where: Base-Base interactions energy: -465.419 where: short stacking energy: -203.693 Base-Backbone interact. energy: -0.372 local terms energy: -226.960611 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -54.860 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: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -669.060070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.060070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.060070 (E_RNA) where: Base-Base interactions energy: -454.335 where: short stacking energy: -201.652 Base-Backbone interact. energy: -0.177 local terms energy: -214.547848 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -60.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -663.418681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.418681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.418681 (E_RNA) where: Base-Base interactions energy: -449.357 where: short stacking energy: -196.445 Base-Backbone interact. energy: -0.356 local terms energy: -213.705750 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -56.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -604.580022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.580022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.580022 (E_RNA) where: Base-Base interactions energy: -411.174 where: short stacking energy: -172.974 Base-Backbone interact. energy: -0.988 local terms energy: -192.418630 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -45.687 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: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -580.669948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.669948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.669948 (E_RNA) where: Base-Base interactions energy: -392.403 where: short stacking energy: -156.188 Base-Backbone interact. energy: -0.252 local terms energy: -188.015101 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -520.085751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.085751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.085751 (E_RNA) where: Base-Base interactions energy: -329.380 where: short stacking energy: -160.086 Base-Backbone interact. energy: 2.221 local terms energy: -192.926311 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -435.424416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.424416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.424416 (E_RNA) where: Base-Base interactions energy: -270.430 where: short stacking energy: -122.161 Base-Backbone interact. energy: -1.381 local terms energy: -163.613022 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -27.919 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: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -334.084743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.084743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.084743 (E_RNA) where: Base-Base interactions energy: -191.359 where: short stacking energy: -93.641 Base-Backbone interact. energy: -0.653 local terms energy: -142.072476 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -13.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -351.647806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.647806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.647806 (E_RNA) where: Base-Base interactions energy: -231.664 where: short stacking energy: -101.187 Base-Backbone interact. energy: -0.589 local terms energy: -119.395138 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -11.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -189.293721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.293721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.293721 (E_RNA) where: Base-Base interactions energy: -82.513 where: short stacking energy: -66.309 Base-Backbone interact. energy: -1.002 local terms energy: -105.778418 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -699.008711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.008711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.008711 (E_RNA) where: Base-Base interactions energy: -474.235 where: short stacking energy: -202.303 Base-Backbone interact. energy: 0.624 local terms energy: -225.397813 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -38.541 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -61.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -683.046270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.046270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.046270 (E_RNA) where: Base-Base interactions energy: -469.219 where: short stacking energy: -217.993 Base-Backbone interact. energy: -1.031 local terms energy: -212.795490 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -46.982 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -57.890 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: 141 Temperature: 1.000000 Total energy: -655.510382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.510382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.510382 (E_RNA) where: Base-Base interactions energy: -450.854 where: short stacking energy: -196.846 Base-Backbone interact. energy: -0.400 local terms energy: -204.255749 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -60.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -589.653733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.653733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.653733 (E_RNA) where: Base-Base interactions energy: -405.239 where: short stacking energy: -163.244 Base-Backbone interact. energy: 0.490 local terms energy: -184.905004 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -40.107 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: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -587.093918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.093918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.093918 (E_RNA) where: Base-Base interactions energy: -403.795 where: short stacking energy: -159.337 Base-Backbone interact. energy: -1.036 local terms energy: -182.262628 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -449.631397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.631397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.631397 (E_RNA) where: Base-Base interactions energy: -289.967 where: short stacking energy: -148.169 Base-Backbone interact. energy: -1.707 local terms energy: -157.957476 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -480.501950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.501950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.501950 (E_RNA) where: Base-Base interactions energy: -307.974 where: short stacking energy: -128.376 Base-Backbone interact. energy: 0.211 local terms energy: -172.739276 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -37.149 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -357.557517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.557517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.557517 (E_RNA) where: Base-Base interactions energy: -201.040 where: short stacking energy: -104.965 Base-Backbone interact. energy: 0.406 local terms energy: -156.923267 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -21.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -380.622754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.622754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.622754 (E_RNA) where: Base-Base interactions energy: -233.080 where: short stacking energy: -116.164 Base-Backbone interact. energy: 1.274 local terms energy: -148.817560 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -18.857 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: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -178.626385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.626385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.626385 (E_RNA) where: Base-Base interactions energy: -55.219 where: short stacking energy: -42.131 Base-Backbone interact. energy: -1.639 local terms energy: -121.768597 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -0.644 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: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -703.252304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.252304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.252304 (E_RNA) where: Base-Base interactions energy: -486.194 where: short stacking energy: -217.782 Base-Backbone interact. energy: -0.320 local terms energy: -216.738246 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -62.650 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: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -679.991086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.991086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.991086 (E_RNA) where: Base-Base interactions energy: -473.109 where: short stacking energy: -199.780 Base-Backbone interact. energy: -1.118 local terms energy: -205.764155 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -59.653 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: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -614.907498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.907498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.907498 (E_RNA) where: Base-Base interactions energy: -402.800 where: short stacking energy: -171.351 Base-Backbone interact. energy: -2.480 local terms energy: -209.627312 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -652.465030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.465030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.465030 (E_RNA) where: Base-Base interactions energy: -441.288 where: short stacking energy: -190.444 Base-Backbone interact. energy: -0.759 local terms energy: -210.418472 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -58.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -556.585416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.585416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.585416 (E_RNA) where: Base-Base interactions energy: -378.553 where: short stacking energy: -149.273 Base-Backbone interact. energy: 0.335 local terms energy: -178.367195 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -468.348539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.348539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.348539 (E_RNA) where: Base-Base interactions energy: -290.777 where: short stacking energy: -142.524 Base-Backbone interact. energy: -1.626 local terms energy: -175.945123 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -500.293124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.293124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.293124 (E_RNA) where: Base-Base interactions energy: -329.772 where: short stacking energy: -157.361 Base-Backbone interact. energy: 2.673 local terms energy: -173.194578 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -25.437 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: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -333.770300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.770300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.770300 (E_RNA) where: Base-Base interactions energy: -194.502 where: short stacking energy: -104.910 Base-Backbone interact. energy: -1.104 local terms energy: -138.164191 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -15.673 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: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -372.738410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.738410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.738410 (E_RNA) where: Base-Base interactions energy: -233.557 where: short stacking energy: -105.905 Base-Backbone interact. energy: -2.043 local terms energy: -137.138854 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -20.062 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: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -213.775048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.775048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.775048 (E_RNA) where: Base-Base interactions energy: -92.012 where: short stacking energy: -51.476 Base-Backbone interact. energy: -1.193 local terms energy: -120.569830 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -36.623 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -4.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -693.671168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.671168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.671168 (E_RNA) where: Base-Base interactions energy: -460.858 where: short stacking energy: -200.603 Base-Backbone interact. energy: -0.394 local terms energy: -232.419886 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -49.250 flat angles P-C4'-P energy: -37.167 tors. eta vs tors. theta energy: -60.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -681.232995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.232995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.232995 (E_RNA) where: Base-Base interactions energy: -476.441 where: short stacking energy: -208.002 Base-Backbone interact. energy: -0.903 local terms energy: -203.889148 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -36.262 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -57.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -602.602293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.602293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.602293 (E_RNA) where: Base-Base interactions energy: -413.707 where: short stacking energy: -173.249 Base-Backbone interact. energy: -0.505 local terms energy: -188.389720 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -636.525370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.525370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.525370 (E_RNA) where: Base-Base interactions energy: -429.884 where: short stacking energy: -176.215 Base-Backbone interact. energy: 0.139 local terms energy: -206.780136 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -53.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -560.488840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.488840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.488840 (E_RNA) where: Base-Base interactions energy: -403.553 where: short stacking energy: -160.291 Base-Backbone interact. energy: 0.759 local terms energy: -157.694991 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -490.740443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.740443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.740443 (E_RNA) where: Base-Base interactions energy: -312.097 where: short stacking energy: -147.419 Base-Backbone interact. energy: -0.713 local terms energy: -177.930937 where: bonds (distance) C4'-P energy: -35.023 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -441.171018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.171018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.171018 (E_RNA) where: Base-Base interactions energy: -270.956 where: short stacking energy: -126.797 Base-Backbone interact. energy: 0.222 local terms energy: -170.436652 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -31.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -391.414858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.414858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.414858 (E_RNA) where: Base-Base interactions energy: -238.235 where: short stacking energy: -103.646 Base-Backbone interact. energy: -1.036 local terms energy: -152.144366 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -18.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -344.362524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.362524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.362524 (E_RNA) where: Base-Base interactions energy: -187.106 where: short stacking energy: -106.608 Base-Backbone interact. energy: -1.221 local terms energy: -156.035592 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -12.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -204.718164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.718164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.718164 (E_RNA) where: Base-Base interactions energy: -79.504 where: short stacking energy: -63.390 Base-Backbone interact. energy: 1.027 local terms energy: -126.240281 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -3.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -700.942680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.942680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.942680 (E_RNA) where: Base-Base interactions energy: -473.875 where: short stacking energy: -202.230 Base-Backbone interact. energy: -1.325 local terms energy: -225.742251 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -59.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -670.196083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.196083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.196083 (E_RNA) where: Base-Base interactions energy: -464.862 where: short stacking energy: -197.235 Base-Backbone interact. energy: -1.028 local terms energy: -204.306422 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -53.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -638.759164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.759164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.759164 (E_RNA) where: Base-Base interactions energy: -434.260 where: short stacking energy: -181.736 Base-Backbone interact. energy: -1.641 local terms energy: -202.858236 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -46.842 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -44.698 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: 144 Temperature: 1.050000 Total energy: -600.200723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.200723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.200723 (E_RNA) where: Base-Base interactions energy: -412.562 where: short stacking energy: -180.407 Base-Backbone interact. energy: 0.196 local terms energy: -187.834373 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -44.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -563.932863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.932863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.932863 (E_RNA) where: Base-Base interactions energy: -390.799 where: short stacking energy: -152.299 Base-Backbone interact. energy: -1.961 local terms energy: -171.173562 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -452.191462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.191462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.191462 (E_RNA) where: Base-Base interactions energy: -282.466 where: short stacking energy: -151.122 Base-Backbone interact. energy: -0.281 local terms energy: -169.444834 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -420.881010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.881010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.881010 (E_RNA) where: Base-Base interactions energy: -265.822 where: short stacking energy: -125.296 Base-Backbone interact. energy: -0.530 local terms energy: -154.528845 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -364.582739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.582739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.582739 (E_RNA) where: Base-Base interactions energy: -218.091 where: short stacking energy: -110.793 Base-Backbone interact. energy: -0.339 local terms energy: -146.152851 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -29.275 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: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -283.745060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.745060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.745060 (E_RNA) where: Base-Base interactions energy: -154.029 where: short stacking energy: -87.525 Base-Backbone interact. energy: 0.410 local terms energy: -130.125571 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -6.645 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: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -176.582409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.582409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.582409 (E_RNA) where: Base-Base interactions energy: -64.825 where: short stacking energy: -36.696 Base-Backbone interact. energy: -0.079 local terms energy: -111.678066 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: 10.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -711.955237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.955237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.955237 (E_RNA) where: Base-Base interactions energy: -482.221 where: short stacking energy: -205.242 Base-Backbone interact. energy: -0.386 local terms energy: -229.347711 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -62.796 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: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -661.762011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.762011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.762011 (E_RNA) where: Base-Base interactions energy: -444.816 where: short stacking energy: -189.741 Base-Backbone interact. energy: -1.458 local terms energy: -215.488516 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -626.364331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.364331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.364331 (E_RNA) where: Base-Base interactions energy: -437.495 where: short stacking energy: -181.182 Base-Backbone interact. energy: -0.655 local terms energy: -188.213772 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -571.007944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.007944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.007944 (E_RNA) where: Base-Base interactions energy: -390.387 where: short stacking energy: -162.311 Base-Backbone interact. energy: -1.229 local terms energy: -179.392326 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -572.653879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.653879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.653879 (E_RNA) where: Base-Base interactions energy: -397.774 where: short stacking energy: -178.016 Base-Backbone interact. energy: 0.436 local terms energy: -175.315432 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -41.269 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: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -452.225704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.225704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.225704 (E_RNA) where: Base-Base interactions energy: -288.560 where: short stacking energy: -134.730 Base-Backbone interact. energy: -1.032 local terms energy: -162.633662 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -23.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -470.478050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.478050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.478050 (E_RNA) where: Base-Base interactions energy: -296.995 where: short stacking energy: -150.218 Base-Backbone interact. energy: 0.005 local terms energy: -173.488462 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -36.549 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -35.780 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: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -335.337051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.337051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.337051 (E_RNA) where: Base-Base interactions energy: -196.300 where: short stacking energy: -112.993 Base-Backbone interact. energy: -0.476 local terms energy: -138.561609 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -23.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -299.484971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.484971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.484971 (E_RNA) where: Base-Base interactions energy: -168.126 where: short stacking energy: -89.498 Base-Backbone interact. energy: -0.958 local terms energy: -130.400395 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -38.707 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -11.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -191.848464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.848464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.848464 (E_RNA) where: Base-Base interactions energy: -75.399 where: short stacking energy: -50.809 Base-Backbone interact. energy: 1.630 local terms energy: -118.078740 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: 3.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -678.045207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.045207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.045207 (E_RNA) where: Base-Base interactions energy: -461.726 where: short stacking energy: -211.494 Base-Backbone interact. energy: -0.607 local terms energy: -215.712411 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -53.274 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: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -674.525337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.525337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.525337 (E_RNA) where: Base-Base interactions energy: -464.685 where: short stacking energy: -201.201 Base-Backbone interact. energy: -0.967 local terms energy: -208.873402 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -35.175 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -57.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -608.420224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.420224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.420224 (E_RNA) where: Base-Base interactions energy: -419.758 where: short stacking energy: -176.110 Base-Backbone interact. energy: -0.916 local terms energy: -187.746049 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -38.794 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -42.959 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: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -619.762796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.762796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.762796 (E_RNA) where: Base-Base interactions energy: -413.679 where: short stacking energy: -167.158 Base-Backbone interact. energy: -1.030 local terms energy: -205.053707 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -52.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -557.323688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.323688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.323688 (E_RNA) where: Base-Base interactions energy: -371.328 where: short stacking energy: -167.209 Base-Backbone interact. energy: -1.225 local terms energy: -184.770880 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -42.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -462.044022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.044022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.044022 (E_RNA) where: Base-Base interactions energy: -294.533 where: short stacking energy: -138.414 Base-Backbone interact. energy: -2.486 local terms energy: -165.024885 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -504.344589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.344589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.344589 (E_RNA) where: Base-Base interactions energy: -325.351 where: short stacking energy: -167.388 Base-Backbone interact. energy: 0.271 local terms energy: -179.264919 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -334.049124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.049124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.049124 (E_RNA) where: Base-Base interactions energy: -190.275 where: short stacking energy: -107.576 Base-Backbone interact. energy: 0.541 local terms energy: -144.314977 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -21.343 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: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -279.551522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.551522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.551522 (E_RNA) where: Base-Base interactions energy: -140.626 where: short stacking energy: -78.939 Base-Backbone interact. energy: -0.987 local terms energy: -137.938809 where: bonds (distance) C4'-P energy: -37.528 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -13.013 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: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -200.089222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.089222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.089222 (E_RNA) where: Base-Base interactions energy: -86.473 where: short stacking energy: -57.377 Base-Backbone interact. energy: 1.356 local terms energy: -114.972749 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -42.152 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -16.072 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: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -679.512165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.512165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.512165 (E_RNA) where: Base-Base interactions energy: -472.801 where: short stacking energy: -213.547 Base-Backbone interact. energy: -0.576 local terms energy: -206.135301 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -62.746 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: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -692.326212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.326212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.326212 (E_RNA) where: Base-Base interactions energy: -475.913 where: short stacking energy: -201.444 Base-Backbone interact. energy: -1.204 local terms energy: -215.208658 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -47.324 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -54.934 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: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -617.375483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.375483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.375483 (E_RNA) where: Base-Base interactions energy: -416.315 where: short stacking energy: -186.937 Base-Backbone interact. energy: 2.096 local terms energy: -203.156124 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -51.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -625.343948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.343948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.343948 (E_RNA) where: Base-Base interactions energy: -433.968 where: short stacking energy: -181.328 Base-Backbone interact. energy: -1.478 local terms energy: -189.898508 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -48.217 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: 147 Temperature: 1.100000 Total energy: -561.185335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.185335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.185335 (E_RNA) where: Base-Base interactions energy: -373.456 where: short stacking energy: -141.922 Base-Backbone interact. energy: 0.136 local terms energy: -187.864770 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -38.186 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -480.348325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.348325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.348325 (E_RNA) where: Base-Base interactions energy: -320.116 where: short stacking energy: -140.093 Base-Backbone interact. energy: -1.114 local terms energy: -159.117749 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -466.430309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.430309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.430309 (E_RNA) where: Base-Base interactions energy: -303.027 where: short stacking energy: -151.283 Base-Backbone interact. energy: -0.711 local terms energy: -162.692274 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -32.905 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: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -381.223145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.223145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.223145 (E_RNA) where: Base-Base interactions energy: -222.876 where: short stacking energy: -115.653 Base-Backbone interact. energy: -1.057 local terms energy: -157.290061 where: bonds (distance) C4'-P energy: -36.971 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -306.195198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.195198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.195198 (E_RNA) where: Base-Base interactions energy: -180.567 where: short stacking energy: -81.789 Base-Backbone interact. energy: -0.447 local terms energy: -125.181031 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -5.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -226.326487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.326487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.326487 (E_RNA) where: Base-Base interactions energy: -108.174 where: short stacking energy: -71.140 Base-Backbone interact. energy: 3.672 local terms energy: -121.824211 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -5.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -705.026173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.026173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.026173 (E_RNA) where: Base-Base interactions energy: -496.649 where: short stacking energy: -207.226 Base-Backbone interact. energy: -1.654 local terms energy: -206.722827 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -43.739 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -55.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -679.453192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.453192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.453192 (E_RNA) where: Base-Base interactions energy: -469.221 where: short stacking energy: -199.871 Base-Backbone interact. energy: -0.718 local terms energy: -209.513895 where: bonds (distance) C4'-P energy: -41.438 bonds (distance) P-C4' energy: -36.484 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -58.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -648.424366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.424366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.424366 (E_RNA) where: Base-Base interactions energy: -434.841 where: short stacking energy: -200.919 Base-Backbone interact. energy: -0.091 local terms energy: -213.492699 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -36.969 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -64.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -603.235971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.235971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.235971 (E_RNA) where: Base-Base interactions energy: -411.610 where: short stacking energy: -176.326 Base-Backbone interact. energy: 0.264 local terms energy: -191.890339 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -31.293 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -568.450429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.450429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.450429 (E_RNA) where: Base-Base interactions energy: -389.991 where: short stacking energy: -165.492 Base-Backbone interact. energy: -2.783 local terms energy: -175.676224 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -36.528 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -480.806509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.806509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.806509 (E_RNA) where: Base-Base interactions energy: -300.821 where: short stacking energy: -153.111 Base-Backbone interact. energy: 0.163 local terms energy: -180.148073 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -42.062 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: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -473.767919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.767919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.767919 (E_RNA) where: Base-Base interactions energy: -300.519 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.158 local terms energy: -173.091382 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -36.947 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: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -356.695860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.695860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.695860 (E_RNA) where: Base-Base interactions energy: -198.415 where: short stacking energy: -103.790 Base-Backbone interact. energy: -0.320 local terms energy: -157.960719 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -36.870 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -21.596 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: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -326.475329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.475329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.475329 (E_RNA) where: Base-Base interactions energy: -189.712 where: short stacking energy: -98.919 Base-Backbone interact. energy: 0.349 local terms energy: -137.112480 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -14.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -233.687016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.687016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.687016 (E_RNA) where: Base-Base interactions energy: -103.176 where: short stacking energy: -70.388 Base-Backbone interact. energy: 0.053 local terms energy: -130.563684 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -5.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -704.727932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.727932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.727932 (E_RNA) where: Base-Base interactions energy: -490.937 where: short stacking energy: -220.038 Base-Backbone interact. energy: 0.048 local terms energy: -213.838589 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -58.727 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: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -704.742075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.742075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.742075 (E_RNA) where: Base-Base interactions energy: -491.064 where: short stacking energy: -212.330 Base-Backbone interact. energy: -1.303 local terms energy: -212.374424 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -35.486 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -61.961 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: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -660.258967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.258967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.258967 (E_RNA) where: Base-Base interactions energy: -443.889 where: short stacking energy: -197.868 Base-Backbone interact. energy: -0.101 local terms energy: -216.268323 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -60.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -575.415290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.415290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.415290 (E_RNA) where: Base-Base interactions energy: -388.643 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.513 local terms energy: -186.258701 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -39.803 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -41.196 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: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -596.300026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.300026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.300026 (E_RNA) where: Base-Base interactions energy: -407.723 where: short stacking energy: -176.487 Base-Backbone interact. energy: 0.066 local terms energy: -188.643824 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -38.595 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: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -460.683580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.683580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.683580 (E_RNA) where: Base-Base interactions energy: -306.383 where: short stacking energy: -136.101 Base-Backbone interact. energy: -0.462 local terms energy: -153.839085 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -26.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -486.297882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.297882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.297882 (E_RNA) where: Base-Base interactions energy: -318.460 where: short stacking energy: -150.788 Base-Backbone interact. energy: 0.380 local terms energy: -168.217915 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -334.048643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.048643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.048643 (E_RNA) where: Base-Base interactions energy: -203.051 where: short stacking energy: -106.544 Base-Backbone interact. energy: 2.179 local terms energy: -133.177180 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -22.413 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: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -289.927333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.927333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.927333 (E_RNA) where: Base-Base interactions energy: -149.754 where: short stacking energy: -94.327 Base-Backbone interact. energy: -0.582 local terms energy: -139.590861 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -36.420 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -17.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -244.426011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.426011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.426011 (E_RNA) where: Base-Base interactions energy: -104.487 where: short stacking energy: -70.925 Base-Backbone interact. energy: -1.173 local terms energy: -138.766731 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -8.914 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: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -715.839728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.839728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.839728 (E_RNA) where: Base-Base interactions energy: -491.527 where: short stacking energy: -215.671 Base-Backbone interact. energy: -1.638 local terms energy: -222.675626 where: bonds (distance) C4'-P energy: -44.854 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -46.528 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -63.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -667.095439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.095439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.095439 (E_RNA) where: Base-Base interactions energy: -456.749 where: short stacking energy: -194.857 Base-Backbone interact. energy: -1.161 local terms energy: -209.185521 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -49.074 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -51.413 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: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -657.431178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.431178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.431178 (E_RNA) where: Base-Base interactions energy: -458.866 where: short stacking energy: -188.457 Base-Backbone interact. energy: 1.258 local terms energy: -199.822931 where: bonds (distance) C4'-P energy: -37.908 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -56.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -591.424870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.424870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.424870 (E_RNA) where: Base-Base interactions energy: -395.047 where: short stacking energy: -163.374 Base-Backbone interact. energy: 0.225 local terms energy: -196.602430 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -45.325 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: 9 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -567.440932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.440932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.440932 (E_RNA) where: Base-Base interactions energy: -390.168 where: short stacking energy: -156.051 Base-Backbone interact. energy: -1.058 local terms energy: -176.214876 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -38.284 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -417.279563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.279563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.279563 (E_RNA) where: Base-Base interactions energy: -252.342 where: short stacking energy: -123.008 Base-Backbone interact. energy: -1.331 local terms energy: -163.606662 where: bonds (distance) C4'-P energy: -33.308 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -26.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -482.815900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.815900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.815900 (E_RNA) where: Base-Base interactions energy: -330.605 where: short stacking energy: -151.994 Base-Backbone interact. energy: -1.081 local terms energy: -151.129567 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -27.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -335.194158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.194158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.194158 (E_RNA) where: Base-Base interactions energy: -180.300 where: short stacking energy: -96.448 Base-Backbone interact. energy: -1.249 local terms energy: -153.645287 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -27.522 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: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -275.920544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.920544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.920544 (E_RNA) where: Base-Base interactions energy: -152.985 where: short stacking energy: -84.351 Base-Backbone interact. energy: 0.239 local terms energy: -123.175048 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -8.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -262.055494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.055494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.055494 (E_RNA) where: Base-Base interactions energy: -139.609 where: short stacking energy: -60.666 Base-Backbone interact. energy: 2.122 local terms energy: -124.568748 where: bonds (distance) C4'-P energy: -33.237 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: 7.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -708.639064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.639064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.639064 (E_RNA) where: Base-Base interactions energy: -489.130 where: short stacking energy: -208.905 Base-Backbone interact. energy: -1.745 local terms energy: -217.764399 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -58.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -663.670038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.670038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.670038 (E_RNA) where: Base-Base interactions energy: -448.041 where: short stacking energy: -190.942 Base-Backbone interact. energy: -1.066 local terms energy: -214.563206 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -656.329795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.329795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.329795 (E_RNA) where: Base-Base interactions energy: -445.406 where: short stacking energy: -189.606 Base-Backbone interact. energy: -0.349 local terms energy: -210.575484 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -47.200 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -54.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -619.934379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.934379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.934379 (E_RNA) where: Base-Base interactions energy: -423.180 where: short stacking energy: -202.097 Base-Backbone interact. energy: -0.595 local terms energy: -196.160090 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -38.477 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -54.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -562.742623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.742623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.742623 (E_RNA) where: Base-Base interactions energy: -379.372 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.646 local terms energy: -182.724426 where: bonds (distance) C4'-P energy: -36.026 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -41.996 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: 151 Temperature: 1.150000 Total energy: -461.142790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.142790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.142790 (E_RNA) where: Base-Base interactions energy: -279.230 where: short stacking energy: -141.511 Base-Backbone interact. energy: 0.710 local terms energy: -182.622580 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -382.821099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.821099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.821099 (E_RNA) where: Base-Base interactions energy: -226.179 where: short stacking energy: -114.388 Base-Backbone interact. energy: -0.835 local terms energy: -155.807795 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -45.818 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -16.653 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: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -348.539259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.539259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.539259 (E_RNA) where: Base-Base interactions energy: -202.905 where: short stacking energy: -85.848 Base-Backbone interact. energy: -1.801 local terms energy: -143.833399 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -28.643 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: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -277.075021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.075021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.075021 (E_RNA) where: Base-Base interactions energy: -153.790 where: short stacking energy: -76.899 Base-Backbone interact. energy: -0.768 local terms energy: -122.516979 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -34.787 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -305.120359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.120359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.120359 (E_RNA) where: Base-Base interactions energy: -171.352 where: short stacking energy: -78.900 Base-Backbone interact. energy: -0.933 local terms energy: -132.835985 where: bonds (distance) C4'-P energy: -37.306 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -8.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -691.703390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.703390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.703390 (E_RNA) where: Base-Base interactions energy: -479.455 where: short stacking energy: -202.740 Base-Backbone interact. energy: -0.655 local terms energy: -211.593312 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -57.472 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: 5 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -654.681515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.681515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.681515 (E_RNA) where: Base-Base interactions energy: -441.210 where: short stacking energy: -192.142 Base-Backbone interact. energy: -0.605 local terms energy: -212.866527 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -40.531 flat angles P-C4'-P energy: -35.794 tors. eta vs tors. theta energy: -53.368 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: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -636.627855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.627855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.627855 (E_RNA) where: Base-Base interactions energy: -433.404 where: short stacking energy: -182.878 Base-Backbone interact. energy: -0.233 local terms energy: -202.990607 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -47.005 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -48.503 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: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -613.130648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.130648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.130648 (E_RNA) where: Base-Base interactions energy: -410.494 where: short stacking energy: -168.621 Base-Backbone interact. energy: -2.111 local terms energy: -200.525158 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -44.251 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -49.434 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: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -581.986385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.986385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.986385 (E_RNA) where: Base-Base interactions energy: -391.094 where: short stacking energy: -173.210 Base-Backbone interact. energy: 1.433 local terms energy: -192.325597 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -49.441 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: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -499.832600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.832600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.832600 (E_RNA) where: Base-Base interactions energy: -312.545 where: short stacking energy: -167.558 Base-Backbone interact. energy: -0.507 local terms energy: -186.780023 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -46.199 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: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -338.670292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.670292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.670292 (E_RNA) where: Base-Base interactions energy: -194.419 where: short stacking energy: -109.770 Base-Backbone interact. energy: -0.909 local terms energy: -143.342127 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -16.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -390.265553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.265553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.265553 (E_RNA) where: Base-Base interactions energy: -236.234 where: short stacking energy: -124.513 Base-Backbone interact. energy: -0.667 local terms energy: -153.365087 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -27.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -289.872011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.872011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.872011 (E_RNA) where: Base-Base interactions energy: -140.391 where: short stacking energy: -79.834 Base-Backbone interact. energy: -0.795 local terms energy: -148.685509 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -37.951 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -8.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -232.810850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.810850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.810850 (E_RNA) where: Base-Base interactions energy: -113.273 where: short stacking energy: -57.123 Base-Backbone interact. energy: -1.834 local terms energy: -117.703798 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: 12.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -710.873936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.873936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.873936 (E_RNA) where: Base-Base interactions energy: -481.278 where: short stacking energy: -202.488 Base-Backbone interact. energy: 0.190 local terms energy: -229.786600 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -59.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -661.922991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.922991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.922991 (E_RNA) where: Base-Base interactions energy: -447.704 where: short stacking energy: -202.223 Base-Backbone interact. energy: 0.386 local terms energy: -214.605051 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -59.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -663.501593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.501593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.501593 (E_RNA) where: Base-Base interactions energy: -446.310 where: short stacking energy: -199.589 Base-Backbone interact. energy: -0.326 local terms energy: -216.865411 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -56.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -595.411930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.411930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.411930 (E_RNA) where: Base-Base interactions energy: -406.224 where: short stacking energy: -174.812 Base-Backbone interact. energy: 0.133 local terms energy: -189.321416 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -44.556 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: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -579.940888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.940888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.940888 (E_RNA) where: Base-Base interactions energy: -385.465 where: short stacking energy: -160.658 Base-Backbone interact. energy: -0.546 local terms energy: -193.929948 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -495.680636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.680636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.680636 (E_RNA) where: Base-Base interactions energy: -311.429 where: short stacking energy: -149.433 Base-Backbone interact. energy: -0.180 local terms energy: -184.072369 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -37.534 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -44.769 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: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -367.931985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.931985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.931985 (E_RNA) where: Base-Base interactions energy: -225.083 where: short stacking energy: -99.887 Base-Backbone interact. energy: -1.162 local terms energy: -141.687348 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -36.970 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -26.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -368.504176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.504176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.504176 (E_RNA) where: Base-Base interactions energy: -233.273 where: short stacking energy: -119.869 Base-Backbone interact. energy: -1.236 local terms energy: -133.995447 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -34.743 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -18.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -291.729383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.729383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.729383 (E_RNA) where: Base-Base interactions energy: -155.846 where: short stacking energy: -93.434 Base-Backbone interact. energy: -0.092 local terms energy: -135.791318 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -7.120 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: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -198.814432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.814432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.814432 (E_RNA) where: Base-Base interactions energy: -71.324 where: short stacking energy: -48.295 Base-Backbone interact. energy: -0.774 local terms energy: -126.716301 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: 3.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -692.605936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.605936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.605936 (E_RNA) where: Base-Base interactions energy: -471.096 where: short stacking energy: -216.689 Base-Backbone interact. energy: -0.112 local terms energy: -221.397695 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -61.084 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: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -691.460224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.460224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.460224 (E_RNA) where: Base-Base interactions energy: -471.059 where: short stacking energy: -198.842 Base-Backbone interact. energy: -1.353 local terms energy: -219.047956 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -61.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -663.590778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.590778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.590778 (E_RNA) where: Base-Base interactions energy: -451.621 where: short stacking energy: -190.344 Base-Backbone interact. energy: -1.425 local terms energy: -210.544824 where: bonds (distance) C4'-P energy: -37.987 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -44.233 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -57.014 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: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -600.368707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.368707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.368707 (E_RNA) where: Base-Base interactions energy: -400.420 where: short stacking energy: -179.787 Base-Backbone interact. energy: -0.128 local terms energy: -199.820106 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -606.963213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.963213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.963213 (E_RNA) where: Base-Base interactions energy: -420.010 where: short stacking energy: -184.227 Base-Backbone interact. energy: -0.691 local terms energy: -186.262323 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -51.655 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: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -496.336667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.336667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.336667 (E_RNA) where: Base-Base interactions energy: -318.338 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.762 local terms energy: -177.236393 where: bonds (distance) C4'-P energy: -33.595 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -410.795813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.795813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.795813 (E_RNA) where: Base-Base interactions energy: -247.386 where: short stacking energy: -121.523 Base-Backbone interact. energy: -0.155 local terms energy: -163.255638 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -20.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -347.900332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.900332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.900332 (E_RNA) where: Base-Base interactions energy: -196.483 where: short stacking energy: -103.428 Base-Backbone interact. energy: 0.621 local terms energy: -152.038058 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -17.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -286.435446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.435446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.435446 (E_RNA) where: Base-Base interactions energy: -151.354 where: short stacking energy: -85.712 Base-Backbone interact. energy: -0.395 local terms energy: -134.685664 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -12.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -196.159952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.159952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.159952 (E_RNA) where: Base-Base interactions energy: -75.662 where: short stacking energy: -75.497 Base-Backbone interact. energy: -0.316 local terms energy: -120.182843 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -11.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -683.818600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.818600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.818600 (E_RNA) where: Base-Base interactions energy: -465.672 where: short stacking energy: -210.828 Base-Backbone interact. energy: -0.351 local terms energy: -217.795400 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -51.753 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: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -679.614705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.614705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.614705 (E_RNA) where: Base-Base interactions energy: -472.000 where: short stacking energy: -196.692 Base-Backbone interact. energy: -0.736 local terms energy: -206.878868 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -63.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -693.665483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.665483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.665483 (E_RNA) where: Base-Base interactions energy: -486.012 where: short stacking energy: -193.284 Base-Backbone interact. energy: -0.089 local terms energy: -207.564358 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -36.270 flat angles C4'-P-C4' energy: -45.144 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -57.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -630.465575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.465575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.465575 (E_RNA) where: Base-Base interactions energy: -413.414 where: short stacking energy: -181.392 Base-Backbone interact. energy: -0.491 local terms energy: -216.560899 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -57.371 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: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -587.672109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.672109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.672109 (E_RNA) where: Base-Base interactions energy: -390.987 where: short stacking energy: -173.145 Base-Backbone interact. energy: 1.953 local terms energy: -198.637792 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -494.601468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.601468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.601468 (E_RNA) where: Base-Base interactions energy: -317.861 where: short stacking energy: -153.278 Base-Backbone interact. energy: 0.229 local terms energy: -176.969805 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -393.406359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.406359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.406359 (E_RNA) where: Base-Base interactions energy: -238.481 where: short stacking energy: -114.372 Base-Backbone interact. energy: -2.101 local terms energy: -152.824361 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -22.649 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: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -352.619795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.619795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.619795 (E_RNA) where: Base-Base interactions energy: -205.871 where: short stacking energy: -112.284 Base-Backbone interact. energy: 0.242 local terms energy: -146.990281 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -307.739002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.739002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.739002 (E_RNA) where: Base-Base interactions energy: -181.032 where: short stacking energy: -114.592 Base-Backbone interact. energy: 2.571 local terms energy: -129.277775 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -37.646 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -13.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -181.633134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.633134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.633134 (E_RNA) where: Base-Base interactions energy: -75.895 where: short stacking energy: -57.251 Base-Backbone interact. energy: -0.562 local terms energy: -105.176665 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -0.506 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: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -688.374862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.374862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.374862 (E_RNA) where: Base-Base interactions energy: -481.712 where: short stacking energy: -214.192 Base-Backbone interact. energy: 2.894 local terms energy: -209.557152 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -55.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -670.334500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.334500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.334500 (E_RNA) where: Base-Base interactions energy: -457.846 where: short stacking energy: -204.146 Base-Backbone interact. energy: -0.262 local terms energy: -212.226616 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -57.701 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: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -663.819621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.819621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.819621 (E_RNA) where: Base-Base interactions energy: -454.389 where: short stacking energy: -203.935 Base-Backbone interact. energy: -1.579 local terms energy: -207.851543 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -59.562 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: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -623.383238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.383238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.383238 (E_RNA) where: Base-Base interactions energy: -418.145 where: short stacking energy: -184.313 Base-Backbone interact. energy: -2.893 local terms energy: -202.345139 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -587.632168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.632168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.632168 (E_RNA) where: Base-Base interactions energy: -403.162 where: short stacking energy: -172.337 Base-Backbone interact. energy: 0.260 local terms energy: -184.730440 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -39.143 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: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -491.625698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.625698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.625698 (E_RNA) where: Base-Base interactions energy: -323.609 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.922 local terms energy: -167.094587 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -44.420 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: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -396.567676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.567676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.567676 (E_RNA) where: Base-Base interactions energy: -237.668 where: short stacking energy: -114.350 Base-Backbone interact. energy: -1.499 local terms energy: -157.400512 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -15.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -369.839999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.839999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.839999 (E_RNA) where: Base-Base interactions energy: -221.810 where: short stacking energy: -103.047 Base-Backbone interact. energy: -0.049 local terms energy: -147.980662 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -14.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -305.216172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.216172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.216172 (E_RNA) where: Base-Base interactions energy: -167.184 where: short stacking energy: -94.311 Base-Backbone interact. energy: 1.911 local terms energy: -139.942927 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -24.751 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: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -177.948410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.948410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.948410 (E_RNA) where: Base-Base interactions energy: -68.005 where: short stacking energy: -42.447 Base-Backbone interact. energy: -0.464 local terms energy: -109.479900 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: 8.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -687.565121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.565121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.565121 (E_RNA) where: Base-Base interactions energy: -466.685 where: short stacking energy: -207.079 Base-Backbone interact. energy: -0.968 local terms energy: -219.912123 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -60.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -687.899054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.899054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.899054 (E_RNA) where: Base-Base interactions energy: -463.173 where: short stacking energy: -200.158 Base-Backbone interact. energy: 0.376 local terms energy: -225.102256 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -48.752 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -57.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -664.788526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.788526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.788526 (E_RNA) where: Base-Base interactions energy: -456.315 where: short stacking energy: -203.013 Base-Backbone interact. energy: -0.810 local terms energy: -207.663510 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -57.571 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: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -599.487487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.487487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.487487 (E_RNA) where: Base-Base interactions energy: -411.562 where: short stacking energy: -185.015 Base-Backbone interact. energy: -0.857 local terms energy: -187.068149 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -36.056 flat angles C4'-P-C4' energy: -38.203 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -608.656626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.656626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.656626 (E_RNA) where: Base-Base interactions energy: -409.511 where: short stacking energy: -161.135 Base-Backbone interact. energy: -0.675 local terms energy: -198.470577 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -481.293510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.293510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.293510 (E_RNA) where: Base-Base interactions energy: -302.403 where: short stacking energy: -157.019 Base-Backbone interact. energy: -0.778 local terms energy: -178.112110 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -395.234687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.234687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.234687 (E_RNA) where: Base-Base interactions energy: -248.828 where: short stacking energy: -131.907 Base-Backbone interact. energy: -0.767 local terms energy: -145.640141 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -418.280634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.280634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.280634 (E_RNA) where: Base-Base interactions energy: -263.247 where: short stacking energy: -113.307 Base-Backbone interact. energy: 2.191 local terms energy: -157.224285 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -25.142 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: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -308.881540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.881540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.881540 (E_RNA) where: Base-Base interactions energy: -172.196 where: short stacking energy: -98.153 Base-Backbone interact. energy: 0.593 local terms energy: -137.278429 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -36.141 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -18.210 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: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -181.537103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.537103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.537103 (E_RNA) where: Base-Base interactions energy: -75.155 where: short stacking energy: -64.414 Base-Backbone interact. energy: 0.124 local terms energy: -106.505706 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -1.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -713.028766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.028766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.028766 (E_RNA) where: Base-Base interactions energy: -492.986 where: short stacking energy: -218.760 Base-Backbone interact. energy: -1.301 local terms energy: -218.741577 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -60.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -685.938709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.938709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.938709 (E_RNA) where: Base-Base interactions energy: -471.419 where: short stacking energy: -208.692 Base-Backbone interact. energy: -0.534 local terms energy: -213.985418 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -61.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -662.627083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.627083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.627083 (E_RNA) where: Base-Base interactions energy: -452.070 where: short stacking energy: -201.903 Base-Backbone interact. energy: -3.013 local terms energy: -207.544007 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -58.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -605.180326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.180326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.180326 (E_RNA) where: Base-Base interactions energy: -408.526 where: short stacking energy: -184.431 Base-Backbone interact. energy: -1.336 local terms energy: -195.317518 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -54.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -605.477458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.477458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.477458 (E_RNA) where: Base-Base interactions energy: -409.844 where: short stacking energy: -169.718 Base-Backbone interact. energy: 0.066 local terms energy: -195.699784 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -522.031538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.031538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.031538 (E_RNA) where: Base-Base interactions energy: -328.785 where: short stacking energy: -155.151 Base-Backbone interact. energy: -0.058 local terms energy: -193.188264 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -431.761627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.761627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.761627 (E_RNA) where: Base-Base interactions energy: -264.232 where: short stacking energy: -113.674 Base-Backbone interact. energy: -1.501 local terms energy: -166.028328 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -37.119 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -340.181019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.181019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.181019 (E_RNA) where: Base-Base interactions energy: -213.907 where: short stacking energy: -92.199 Base-Backbone interact. energy: 1.482 local terms energy: -127.756130 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -14.310 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: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -314.333471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.333471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.333471 (E_RNA) where: Base-Base interactions energy: -162.363 where: short stacking energy: -92.496 Base-Backbone interact. energy: -0.443 local terms energy: -151.528222 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -14.541 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: 3 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -208.751757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.751757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.751757 (E_RNA) where: Base-Base interactions energy: -91.941 where: short stacking energy: -67.169 Base-Backbone interact. energy: -0.476 local terms energy: -116.335146 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -700.624854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.624854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.624854 (E_RNA) where: Base-Base interactions energy: -473.305 where: short stacking energy: -207.824 Base-Backbone interact. energy: -1.468 local terms energy: -225.851900 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -58.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -685.652085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.652085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.652085 (E_RNA) where: Base-Base interactions energy: -484.595 where: short stacking energy: -202.475 Base-Backbone interact. energy: -1.152 local terms energy: -199.904943 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -54.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -668.661395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.661395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.661395 (E_RNA) where: Base-Base interactions energy: -453.747 where: short stacking energy: -199.307 Base-Backbone interact. energy: 0.686 local terms energy: -215.600769 where: bonds (distance) C4'-P energy: -34.479 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -64.180 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: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -611.891739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.891739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.891739 (E_RNA) where: Base-Base interactions energy: -410.911 where: short stacking energy: -210.342 Base-Backbone interact. energy: -1.295 local terms energy: -199.685869 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -54.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -594.546263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.546263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.546263 (E_RNA) where: Base-Base interactions energy: -421.568 where: short stacking energy: -173.090 Base-Backbone interact. energy: -1.162 local terms energy: -171.817134 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -39.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -559.165210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.165210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.165210 (E_RNA) where: Base-Base interactions energy: -365.944 where: short stacking energy: -173.855 Base-Backbone interact. energy: -0.328 local terms energy: -192.892370 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -44.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -403.605088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.605088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.605088 (E_RNA) where: Base-Base interactions energy: -251.962 where: short stacking energy: -120.478 Base-Backbone interact. energy: -0.701 local terms energy: -150.942225 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -379.677430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.677430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.677430 (E_RNA) where: Base-Base interactions energy: -237.245 where: short stacking energy: -86.300 Base-Backbone interact. energy: 0.214 local terms energy: -142.646936 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -21.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -289.201645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.201645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.201645 (E_RNA) where: Base-Base interactions energy: -157.274 where: short stacking energy: -72.579 Base-Backbone interact. energy: -0.911 local terms energy: -131.017260 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -219.860438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.860438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.860438 (E_RNA) where: Base-Base interactions energy: -116.584 where: short stacking energy: -67.486 Base-Backbone interact. energy: 3.498 local terms energy: -106.774086 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -710.193798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.193798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.193798 (E_RNA) where: Base-Base interactions energy: -496.143 where: short stacking energy: -215.300 Base-Backbone interact. energy: -1.972 local terms energy: -212.078308 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -60.126 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: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -692.137175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.137175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.137175 (E_RNA) where: Base-Base interactions energy: -483.776 where: short stacking energy: -201.588 Base-Backbone interact. energy: -0.838 local terms energy: -207.522770 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -53.424 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: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -667.513814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.513814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.513814 (E_RNA) where: Base-Base interactions energy: -450.869 where: short stacking energy: -203.993 Base-Backbone interact. energy: -0.237 local terms energy: -216.407864 where: bonds (distance) C4'-P energy: -39.765 bonds (distance) P-C4' energy: -42.957 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -62.126 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: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -572.695060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.695060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.695060 (E_RNA) where: Base-Base interactions energy: -396.011 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.334 local terms energy: -176.350032 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -590.628126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.628126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.628126 (E_RNA) where: Base-Base interactions energy: -391.767 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.430 local terms energy: -198.431442 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -40.918 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -57.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -545.429123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.429123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.429123 (E_RNA) where: Base-Base interactions energy: -351.623 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.659 local terms energy: -193.147416 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -462.732680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.732680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.732680 (E_RNA) where: Base-Base interactions energy: -295.530 where: short stacking energy: -128.401 Base-Backbone interact. energy: 0.592 local terms energy: -167.794847 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -30.659 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: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -303.756007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.756007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.756007 (E_RNA) where: Base-Base interactions energy: -168.792 where: short stacking energy: -73.239 Base-Backbone interact. energy: 0.105 local terms energy: -135.069152 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -12.954 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: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -205.994125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.994125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.994125 (E_RNA) where: Base-Base interactions energy: -73.595 where: short stacking energy: -62.999 Base-Backbone interact. energy: 1.586 local terms energy: -133.985442 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -7.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -298.725762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.725762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.725762 (E_RNA) where: Base-Base interactions energy: -180.818 where: short stacking energy: -71.881 Base-Backbone interact. energy: -0.429 local terms energy: -117.479093 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -8.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -692.300032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.300032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.300032 (E_RNA) where: Base-Base interactions energy: -498.245 where: short stacking energy: -212.206 Base-Backbone interact. energy: -0.878 local terms energy: -193.176931 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -58.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -695.360244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.360244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.360244 (E_RNA) where: Base-Base interactions energy: -482.952 where: short stacking energy: -196.338 Base-Backbone interact. energy: -0.846 local terms energy: -211.562025 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -28.519 tors. eta vs tors. theta energy: -55.388 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: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -664.305210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.305210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.305210 (E_RNA) where: Base-Base interactions energy: -465.012 where: short stacking energy: -196.679 Base-Backbone interact. energy: -0.580 local terms energy: -198.713311 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -53.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -586.825100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.825100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.825100 (E_RNA) where: Base-Base interactions energy: -393.436 where: short stacking energy: -181.340 Base-Backbone interact. energy: -0.433 local terms energy: -192.956412 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -46.571 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: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -539.148454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.148454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.148454 (E_RNA) where: Base-Base interactions energy: -364.897 where: short stacking energy: -154.000 Base-Backbone interact. energy: 0.184 local terms energy: -174.435295 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -39.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -466.006059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.006059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.006059 (E_RNA) where: Base-Base interactions energy: -310.599 where: short stacking energy: -154.748 Base-Backbone interact. energy: -0.287 local terms energy: -155.121035 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -26.360 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: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -520.398834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.398834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.398834 (E_RNA) where: Base-Base interactions energy: -348.013 where: short stacking energy: -150.910 Base-Backbone interact. energy: -0.888 local terms energy: -171.497804 where: bonds (distance) C4'-P energy: -35.919 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -26.043 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: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -291.168585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.168585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.168585 (E_RNA) where: Base-Base interactions energy: -164.074 where: short stacking energy: -100.106 Base-Backbone interact. energy: -0.412 local terms energy: -126.683128 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -14.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -203.352111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.352111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.352111 (E_RNA) where: Base-Base interactions energy: -80.978 where: short stacking energy: -65.135 Base-Backbone interact. energy: -0.527 local terms energy: -121.847764 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -39.938 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -7.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -293.696249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.696249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.696249 (E_RNA) where: Base-Base interactions energy: -167.174 where: short stacking energy: -88.494 Base-Backbone interact. energy: -1.716 local terms energy: -124.806484 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -11.457 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: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -712.138278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.138278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.138278 (E_RNA) where: Base-Base interactions energy: -488.144 where: short stacking energy: -204.768 Base-Backbone interact. energy: -2.239 local terms energy: -221.755136 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -51.064 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -56.693 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: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -680.147653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.147653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.147653 (E_RNA) where: Base-Base interactions energy: -463.759 where: short stacking energy: -196.176 Base-Backbone interact. energy: -1.513 local terms energy: -214.875423 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -650.436476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.436476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.436476 (E_RNA) where: Base-Base interactions energy: -456.594 where: short stacking energy: -197.425 Base-Backbone interact. energy: 0.764 local terms energy: -194.605997 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -55.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -604.212913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.212913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.212913 (E_RNA) where: Base-Base interactions energy: -407.956 where: short stacking energy: -181.331 Base-Backbone interact. energy: -1.193 local terms energy: -195.064261 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -41.855 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -45.118 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: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -521.609535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.609535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.609535 (E_RNA) where: Base-Base interactions energy: -350.093 where: short stacking energy: -150.937 Base-Backbone interact. energy: -0.572 local terms energy: -170.944372 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -460.392298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.392298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.392298 (E_RNA) where: Base-Base interactions energy: -287.880 where: short stacking energy: -147.093 Base-Backbone interact. energy: -1.560 local terms energy: -170.951577 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -23.600 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: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -537.227228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.227228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.227228 (E_RNA) where: Base-Base interactions energy: -360.924 where: short stacking energy: -166.151 Base-Backbone interact. energy: -1.695 local terms energy: -174.607769 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -302.461976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.461976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.461976 (E_RNA) where: Base-Base interactions energy: -160.947 where: short stacking energy: -68.205 Base-Backbone interact. energy: -1.419 local terms energy: -140.095640 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: 0.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -242.399152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.399152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.399152 (E_RNA) where: Base-Base interactions energy: -123.081 where: short stacking energy: -73.004 Base-Backbone interact. energy: 1.716 local terms energy: -121.034626 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -1.264 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: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -183.736517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.736517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.736517 (E_RNA) where: Base-Base interactions energy: -60.538 where: short stacking energy: -46.856 Base-Backbone interact. energy: -1.424 local terms energy: -121.773897 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -2.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -697.366991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.366991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.366991 (E_RNA) where: Base-Base interactions energy: -476.892 where: short stacking energy: -201.435 Base-Backbone interact. energy: 0.257 local terms energy: -220.731966 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -57.480 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: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -663.113692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.113692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.113692 (E_RNA) where: Base-Base interactions energy: -455.148 where: short stacking energy: -200.882 Base-Backbone interact. energy: -0.948 local terms energy: -207.017930 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -59.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -675.979658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.979658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.979658 (E_RNA) where: Base-Base interactions energy: -458.138 where: short stacking energy: -200.053 Base-Backbone interact. energy: 0.841 local terms energy: -218.682386 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -60.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -587.684139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.684139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.684139 (E_RNA) where: Base-Base interactions energy: -402.979 where: short stacking energy: -186.069 Base-Backbone interact. energy: -0.445 local terms energy: -184.259354 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -554.511796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.511796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.511796 (E_RNA) where: Base-Base interactions energy: -376.026 where: short stacking energy: -179.807 Base-Backbone interact. energy: -1.477 local terms energy: -177.009216 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -45.756 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: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -556.714517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.714517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.714517 (E_RNA) where: Base-Base interactions energy: -349.851 where: short stacking energy: -154.181 Base-Backbone interact. energy: -2.090 local terms energy: -204.773488 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -40.388 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -474.754375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.754375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.754375 (E_RNA) where: Base-Base interactions energy: -314.844 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.688 local terms energy: -159.222930 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -39.828 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: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -292.746065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.746065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.746065 (E_RNA) where: Base-Base interactions energy: -160.139 where: short stacking energy: -85.285 Base-Backbone interact. energy: -1.650 local terms energy: -130.957355 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -16.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -216.225378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.225378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.225378 (E_RNA) where: Base-Base interactions energy: -99.846 where: short stacking energy: -82.987 Base-Backbone interact. energy: -0.692 local terms energy: -115.687183 where: bonds (distance) C4'-P energy: -34.190 bonds (distance) P-C4' energy: -38.605 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -4.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -176.282371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.282371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.282371 (E_RNA) where: Base-Base interactions energy: -76.085 where: short stacking energy: -50.530 Base-Backbone interact. energy: -0.104 local terms energy: -100.093875 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -701.237075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.237075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.237075 (E_RNA) where: Base-Base interactions energy: -479.416 where: short stacking energy: -215.572 Base-Backbone interact. energy: -3.205 local terms energy: -218.615436 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -62.175 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: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -667.420082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.420082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.420082 (E_RNA) where: Base-Base interactions energy: -461.301 where: short stacking energy: -198.335 Base-Backbone interact. energy: -0.358 local terms energy: -205.760838 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -49.958 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -56.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -667.358091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.358091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.358091 (E_RNA) where: Base-Base interactions energy: -459.495 where: short stacking energy: -215.387 Base-Backbone interact. energy: 0.542 local terms energy: -208.405323 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -55.578 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: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -619.664567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.664567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.664567 (E_RNA) where: Base-Base interactions energy: -408.888 where: short stacking energy: -182.800 Base-Backbone interact. energy: -0.242 local terms energy: -210.534421 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -50.084 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: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -537.069125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.069125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.069125 (E_RNA) where: Base-Base interactions energy: -352.903 where: short stacking energy: -140.096 Base-Backbone interact. energy: -1.070 local terms energy: -183.095709 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -560.738389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.738389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.738389 (E_RNA) where: Base-Base interactions energy: -376.822 where: short stacking energy: -177.302 Base-Backbone interact. energy: -0.213 local terms energy: -183.702996 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -52.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -437.453586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.453586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.453586 (E_RNA) where: Base-Base interactions energy: -264.411 where: short stacking energy: -113.316 Base-Backbone interact. energy: -0.402 local terms energy: -172.640992 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -30.577 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: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -318.619857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.619857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.619857 (E_RNA) where: Base-Base interactions energy: -173.576 where: short stacking energy: -94.080 Base-Backbone interact. energy: -1.125 local terms energy: -143.919142 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -18.959 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: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -238.015683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.015683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.015683 (E_RNA) where: Base-Base interactions energy: -108.897 where: short stacking energy: -70.650 Base-Backbone interact. energy: 0.158 local terms energy: -129.275898 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -3.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -178.915326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.915326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.915326 (E_RNA) where: Base-Base interactions energy: -72.027 where: short stacking energy: -60.783 Base-Backbone interact. energy: -0.703 local terms energy: -106.185684 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: 3.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -697.429574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.429574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.429574 (E_RNA) where: Base-Base interactions energy: -470.495 where: short stacking energy: -196.119 Base-Backbone interact. energy: -4.806 local terms energy: -222.128570 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -59.607 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: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -686.058551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.058551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.058551 (E_RNA) where: Base-Base interactions energy: -453.937 where: short stacking energy: -199.099 Base-Backbone interact. energy: -0.728 local terms energy: -231.393532 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -36.625 tors. eta vs tors. theta energy: -61.227 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: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -670.817769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.817769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.817769 (E_RNA) where: Base-Base interactions energy: -462.967 where: short stacking energy: -216.796 Base-Backbone interact. energy: -0.690 local terms energy: -207.160338 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -58.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -624.867622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.867622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.867622 (E_RNA) where: Base-Base interactions energy: -425.242 where: short stacking energy: -196.224 Base-Backbone interact. energy: -0.345 local terms energy: -199.281271 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -58.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -567.362294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.362294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.362294 (E_RNA) where: Base-Base interactions energy: -373.472 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.516 local terms energy: -193.374361 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -29.469 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -469.813563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.813563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.813563 (E_RNA) where: Base-Base interactions energy: -307.198 where: short stacking energy: -141.467 Base-Backbone interact. energy: -0.173 local terms energy: -162.441748 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -27.384 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: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -524.693257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.693257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.693257 (E_RNA) where: Base-Base interactions energy: -348.493 where: short stacking energy: -145.836 Base-Backbone interact. energy: 3.371 local terms energy: -179.570947 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -363.560742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.560742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.560742 (E_RNA) where: Base-Base interactions energy: -201.794 where: short stacking energy: -95.257 Base-Backbone interact. energy: 0.291 local terms energy: -162.057286 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -20.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -262.387098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.387098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.387098 (E_RNA) where: Base-Base interactions energy: -124.890 where: short stacking energy: -71.465 Base-Backbone interact. energy: -0.540 local terms energy: -136.957101 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -6.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -188.111992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.111992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.111992 (E_RNA) where: Base-Base interactions energy: -76.310 where: short stacking energy: -64.097 Base-Backbone interact. energy: 0.587 local terms energy: -112.388687 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -2.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -692.987704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.987704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.987704 (E_RNA) where: Base-Base interactions energy: -473.806 where: short stacking energy: -205.519 Base-Backbone interact. energy: -1.206 local terms energy: -217.975784 where: bonds (distance) C4'-P energy: -36.395 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -57.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -680.111271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.111271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.111271 (E_RNA) where: Base-Base interactions energy: -459.170 where: short stacking energy: -212.530 Base-Backbone interact. energy: 0.324 local terms energy: -221.265400 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -64.171 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: 166 Temperature: 1.000000 Total energy: -654.038489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.038489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.038489 (E_RNA) where: Base-Base interactions energy: -443.512 where: short stacking energy: -193.591 Base-Backbone interact. energy: -1.494 local terms energy: -209.032069 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -61.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -614.687554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.687554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.687554 (E_RNA) where: Base-Base interactions energy: -415.981 where: short stacking energy: -184.467 Base-Backbone interact. energy: -0.679 local terms energy: -198.027066 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -580.168262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.168262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.168262 (E_RNA) where: Base-Base interactions energy: -395.331 where: short stacking energy: -171.727 Base-Backbone interact. energy: 0.236 local terms energy: -185.073388 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -45.970 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -41.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -479.003022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.003022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.003022 (E_RNA) where: Base-Base interactions energy: -303.154 where: short stacking energy: -148.568 Base-Backbone interact. energy: 1.108 local terms energy: -176.956815 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -38.984 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: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -512.839966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.839966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.839966 (E_RNA) where: Base-Base interactions energy: -335.909 where: short stacking energy: -156.076 Base-Backbone interact. energy: -0.507 local terms energy: -176.423173 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -44.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -344.491796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.491796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.491796 (E_RNA) where: Base-Base interactions energy: -184.374 where: short stacking energy: -108.564 Base-Backbone interact. energy: -1.440 local terms energy: -158.677402 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -22.491 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: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -255.058496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.058496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.058496 (E_RNA) where: Base-Base interactions energy: -107.573 where: short stacking energy: -69.866 Base-Backbone interact. energy: -0.162 local terms energy: -147.322688 where: bonds (distance) C4'-P energy: -38.018 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -20.899 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: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -188.197812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.197812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.197812 (E_RNA) where: Base-Base interactions energy: -84.581 where: short stacking energy: -62.834 Base-Backbone interact. energy: 4.322 local terms energy: -107.939178 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: 2.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -682.876088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.876088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.876088 (E_RNA) where: Base-Base interactions energy: -473.366 where: short stacking energy: -206.763 Base-Backbone interact. energy: -0.655 local terms energy: -208.854818 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -54.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -667.709481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.709481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.709481 (E_RNA) where: Base-Base interactions energy: -447.831 where: short stacking energy: -205.676 Base-Backbone interact. energy: -0.306 local terms energy: -219.572559 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -59.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -662.081579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.081579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.081579 (E_RNA) where: Base-Base interactions energy: -447.035 where: short stacking energy: -194.809 Base-Backbone interact. energy: -1.778 local terms energy: -213.269158 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -57.511 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: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -603.592650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.592650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.592650 (E_RNA) where: Base-Base interactions energy: -409.197 where: short stacking energy: -172.468 Base-Backbone interact. energy: -1.362 local terms energy: -193.033741 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -586.194620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.194620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.194620 (E_RNA) where: Base-Base interactions energy: -395.497 where: short stacking energy: -181.772 Base-Backbone interact. energy: -0.897 local terms energy: -189.800175 where: bonds (distance) C4'-P energy: -34.922 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -565.883100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.883100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.883100 (E_RNA) where: Base-Base interactions energy: -376.697 where: short stacking energy: -164.503 Base-Backbone interact. energy: -0.717 local terms energy: -188.469192 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -483.316003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.316003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.316003 (E_RNA) where: Base-Base interactions energy: -311.625 where: short stacking energy: -149.760 Base-Backbone interact. energy: -0.096 local terms energy: -171.595260 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -43.695 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: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -345.205821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.205821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.205821 (E_RNA) where: Base-Base interactions energy: -199.139 where: short stacking energy: -99.334 Base-Backbone interact. energy: 2.112 local terms energy: -148.178419 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -41.169 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -16.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -261.473786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.473786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.473786 (E_RNA) where: Base-Base interactions energy: -148.396 where: short stacking energy: -102.111 Base-Backbone interact. energy: 1.041 local terms energy: -114.118470 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -11.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -187.308411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.308411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.308411 (E_RNA) where: Base-Base interactions energy: -65.030 where: short stacking energy: -48.502 Base-Backbone interact. energy: 2.812 local terms energy: -125.091243 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: 1.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -688.430039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.430039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.430039 (E_RNA) where: Base-Base interactions energy: -472.755 where: short stacking energy: -200.068 Base-Backbone interact. energy: -2.682 local terms energy: -212.992513 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -58.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -659.181179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.181179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.181179 (E_RNA) where: Base-Base interactions energy: -457.552 where: short stacking energy: -193.656 Base-Backbone interact. energy: -0.269 local terms energy: -201.359694 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -38.607 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -54.696 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: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -662.641799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.641799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.641799 (E_RNA) where: Base-Base interactions energy: -461.871 where: short stacking energy: -187.554 Base-Backbone interact. energy: -0.392 local terms energy: -200.378188 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -40.520 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -58.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -595.336984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.336984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.336984 (E_RNA) where: Base-Base interactions energy: -397.950 where: short stacking energy: -168.242 Base-Backbone interact. energy: -1.049 local terms energy: -196.338102 where: bonds (distance) C4'-P energy: -42.668 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -43.826 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: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -584.310456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.310456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.310456 (E_RNA) where: Base-Base interactions energy: -392.770 where: short stacking energy: -182.028 Base-Backbone interact. energy: -0.336 local terms energy: -191.204291 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -547.574382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.574382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.574382 (E_RNA) where: Base-Base interactions energy: -360.053 where: short stacking energy: -174.127 Base-Backbone interact. energy: -0.742 local terms energy: -186.779666 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -40.093 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -47.877 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: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -464.290616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.290616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.290616 (E_RNA) where: Base-Base interactions energy: -287.967 where: short stacking energy: -132.161 Base-Backbone interact. energy: -1.871 local terms energy: -174.452956 where: bonds (distance) C4'-P energy: -35.361 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -362.327930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.327930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.327930 (E_RNA) where: Base-Base interactions energy: -213.108 where: short stacking energy: -118.227 Base-Backbone interact. energy: -0.386 local terms energy: -148.833693 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -39.762 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -17.964 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: 168 Temperature: 1.300000 Total energy: -222.779538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.779538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.779538 (E_RNA) where: Base-Base interactions energy: -96.203 where: short stacking energy: -55.764 Base-Backbone interact. energy: 0.078 local terms energy: -126.655241 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -45.504 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: 1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -240.958820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.958820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.958820 (E_RNA) where: Base-Base interactions energy: -118.401 where: short stacking energy: -62.042 Base-Backbone interact. energy: -0.580 local terms energy: -121.978158 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -14.088 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: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -696.693294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.693294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.693294 (E_RNA) where: Base-Base interactions energy: -484.917 where: short stacking energy: -204.389 Base-Backbone interact. energy: 1.603 local terms energy: -213.378641 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -54.829 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: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -676.018236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.018236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.018236 (E_RNA) where: Base-Base interactions energy: -473.117 where: short stacking energy: -194.877 Base-Backbone interact. energy: -0.691 local terms energy: -202.211045 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -58.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -665.770941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.770941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.770941 (E_RNA) where: Base-Base interactions energy: -460.258 where: short stacking energy: -189.146 Base-Backbone interact. energy: -0.774 local terms energy: -204.738343 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -597.094054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.094054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.094054 (E_RNA) where: Base-Base interactions energy: -400.331 where: short stacking energy: -172.760 Base-Backbone interact. energy: -0.680 local terms energy: -196.083145 where: bonds (distance) C4'-P energy: -36.822 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -596.552278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.552278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.552278 (E_RNA) where: Base-Base interactions energy: -398.048 where: short stacking energy: -177.892 Base-Backbone interact. energy: -1.399 local terms energy: -197.104898 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -37.322 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -570.644953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.644953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.644953 (E_RNA) where: Base-Base interactions energy: -369.294 where: short stacking energy: -171.648 Base-Backbone interact. energy: -1.558 local terms energy: -199.793017 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -48.377 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -49.992 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: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -476.254042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.254042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.254042 (E_RNA) where: Base-Base interactions energy: -295.388 where: short stacking energy: -127.560 Base-Backbone interact. energy: -0.188 local terms energy: -180.678048 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -335.606478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.606478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.606478 (E_RNA) where: Base-Base interactions energy: -188.459 where: short stacking energy: -109.626 Base-Backbone interact. energy: -1.787 local terms energy: -145.361091 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -37.608 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -22.526 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: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -276.985446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.985446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.985446 (E_RNA) where: Base-Base interactions energy: -139.156 where: short stacking energy: -102.340 Base-Backbone interact. energy: -0.523 local terms energy: -137.306415 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -21.363 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: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -171.450899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.450899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.450899 (E_RNA) where: Base-Base interactions energy: -47.899 where: short stacking energy: -44.540 Base-Backbone interact. energy: -0.172 local terms energy: -123.379805 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: 5.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -685.132420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.132420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.132420 (E_RNA) where: Base-Base interactions energy: -467.549 where: short stacking energy: -189.182 Base-Backbone interact. energy: -0.175 local terms energy: -217.408851 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -52.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -673.819069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.819069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.819069 (E_RNA) where: Base-Base interactions energy: -465.088 where: short stacking energy: -201.230 Base-Backbone interact. energy: -0.041 local terms energy: -208.689331 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -64.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -654.999132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.999132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.999132 (E_RNA) where: Base-Base interactions energy: -453.504 where: short stacking energy: -191.890 Base-Backbone interact. energy: -1.259 local terms energy: -200.236413 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -40.631 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -55.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -608.123305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.123305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.123305 (E_RNA) where: Base-Base interactions energy: -419.114 where: short stacking energy: -179.729 Base-Backbone interact. energy: -0.367 local terms energy: -188.642944 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -41.063 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -555.227899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.227899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.227899 (E_RNA) where: Base-Base interactions energy: -359.094 where: short stacking energy: -174.191 Base-Backbone interact. energy: -0.908 local terms energy: -195.226291 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -37.554 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -30.074 tors. eta vs tors. theta energy: -48.340 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: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -559.035281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.035281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.035281 (E_RNA) where: Base-Base interactions energy: -354.035 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.498 local terms energy: -204.502328 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -43.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -487.592990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.592990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.592990 (E_RNA) where: Base-Base interactions energy: -317.968 where: short stacking energy: -142.038 Base-Backbone interact. energy: 0.637 local terms energy: -170.261789 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -29.115 tors. eta vs tors. theta energy: -26.834 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: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -328.037402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.037402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.037402 (E_RNA) where: Base-Base interactions energy: -178.638 where: short stacking energy: -99.047 Base-Backbone interact. energy: -0.804 local terms energy: -148.594948 where: bonds (distance) C4'-P energy: -36.573 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -15.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -243.731075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.731075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.731075 (E_RNA) where: Base-Base interactions energy: -116.215 where: short stacking energy: -65.217 Base-Backbone interact. energy: -1.237 local terms energy: -126.279698 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -6.892 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: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -222.694432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.694432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.694432 (E_RNA) where: Base-Base interactions energy: -95.527 where: short stacking energy: -68.907 Base-Backbone interact. energy: -0.552 local terms energy: -126.615165 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -2.370 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: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -684.480489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.480489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.480489 (E_RNA) where: Base-Base interactions energy: -459.275 where: short stacking energy: -194.960 Base-Backbone interact. energy: -0.678 local terms energy: -224.527731 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -54.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -675.129995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.129995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.129995 (E_RNA) where: Base-Base interactions energy: -455.242 where: short stacking energy: -201.299 Base-Backbone interact. energy: -0.728 local terms energy: -219.160586 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -63.946 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: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -664.728135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.728135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.728135 (E_RNA) where: Base-Base interactions energy: -449.597 where: short stacking energy: -189.931 Base-Backbone interact. energy: -0.867 local terms energy: -214.263935 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -52.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -597.383490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.383490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.383490 (E_RNA) where: Base-Base interactions energy: -410.611 where: short stacking energy: -175.732 Base-Backbone interact. energy: -0.544 local terms energy: -186.228533 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -567.284398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.284398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.284398 (E_RNA) where: Base-Base interactions energy: -357.411 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.031 local terms energy: -209.842182 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -557.819916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.819916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.819916 (E_RNA) where: Base-Base interactions energy: -376.394 where: short stacking energy: -176.465 Base-Backbone interact. energy: -0.962 local terms energy: -180.463744 where: bonds (distance) C4'-P energy: -33.084 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -27.322 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -490.222791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.222791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.222791 (E_RNA) where: Base-Base interactions energy: -320.912 where: short stacking energy: -135.238 Base-Backbone interact. energy: 0.447 local terms energy: -169.757568 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -37.310 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -259.616413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.616413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.616413 (E_RNA) where: Base-Base interactions energy: -138.228 where: short stacking energy: -95.068 Base-Backbone interact. energy: -0.273 local terms energy: -121.115186 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -11.065 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: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -212.306271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.306271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.306271 (E_RNA) where: Base-Base interactions energy: -72.054 where: short stacking energy: -64.033 Base-Backbone interact. energy: -0.791 local terms energy: -139.460654 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -35.179 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -6.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -198.611227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.611227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.611227 (E_RNA) where: Base-Base interactions energy: -76.913 where: short stacking energy: -77.150 Base-Backbone interact. energy: -0.212 local terms energy: -121.486605 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -40.737 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -3.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -688.233960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.233960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.233960 (E_RNA) where: Base-Base interactions energy: -465.560 where: short stacking energy: -198.096 Base-Backbone interact. energy: -1.068 local terms energy: -221.605500 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -59.620 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: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -680.586723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.586723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.586723 (E_RNA) where: Base-Base interactions energy: -467.725 where: short stacking energy: -200.355 Base-Backbone interact. energy: -0.676 local terms energy: -212.186400 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -56.863 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: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -659.236240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.236240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.236240 (E_RNA) where: Base-Base interactions energy: -445.675 where: short stacking energy: -182.785 Base-Backbone interact. energy: -0.577 local terms energy: -212.984200 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -53.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -608.590742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.590742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.590742 (E_RNA) where: Base-Base interactions energy: -419.004 where: short stacking energy: -169.697 Base-Backbone interact. energy: -1.416 local terms energy: -188.170802 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -43.557 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -46.293 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: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -577.764085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.764085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.764085 (E_RNA) where: Base-Base interactions energy: -395.356 where: short stacking energy: -177.936 Base-Backbone interact. energy: -3.212 local terms energy: -179.196602 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -44.720 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: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -556.863213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.863213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.863213 (E_RNA) where: Base-Base interactions energy: -358.887 where: short stacking energy: -181.310 Base-Backbone interact. energy: 0.706 local terms energy: -198.681900 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -53.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -482.353643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.353643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.353643 (E_RNA) where: Base-Base interactions energy: -313.752 where: short stacking energy: -136.500 Base-Backbone interact. energy: 0.916 local terms energy: -169.518285 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -253.807311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.807311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.807311 (E_RNA) where: Base-Base interactions energy: -119.179 where: short stacking energy: -67.579 Base-Backbone interact. energy: -0.942 local terms energy: -133.686759 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -37.374 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -182.875381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.875381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.875381 (E_RNA) where: Base-Base interactions energy: -60.712 where: short stacking energy: -56.128 Base-Backbone interact. energy: -0.848 local terms energy: -121.315278 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -5.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -184.645833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.645833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.645833 (E_RNA) where: Base-Base interactions energy: -68.700 where: short stacking energy: -57.601 Base-Backbone interact. energy: -0.049 local terms energy: -115.896819 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: 0.352 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: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -685.367329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.367329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.367329 (E_RNA) where: Base-Base interactions energy: -457.933 where: short stacking energy: -208.669 Base-Backbone interact. energy: -0.535 local terms energy: -226.899273 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -60.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -684.904804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.904804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.904804 (E_RNA) where: Base-Base interactions energy: -474.599 where: short stacking energy: -193.149 Base-Backbone interact. energy: -1.028 local terms energy: -209.278004 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -55.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -669.078836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.078836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.078836 (E_RNA) where: Base-Base interactions energy: -450.544 where: short stacking energy: -207.357 Base-Backbone interact. energy: -0.878 local terms energy: -217.657185 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -59.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -588.326662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.326662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.326662 (E_RNA) where: Base-Base interactions energy: -392.740 where: short stacking energy: -149.034 Base-Backbone interact. energy: -0.108 local terms energy: -195.478759 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -34.881 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: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -594.876335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.876335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.876335 (E_RNA) where: Base-Base interactions energy: -395.165 where: short stacking energy: -170.810 Base-Backbone interact. energy: -1.440 local terms energy: -198.271156 where: bonds (distance) C4'-P energy: -40.148 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -46.330 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: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -549.719542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.719542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.719542 (E_RNA) where: Base-Base interactions energy: -359.441 where: short stacking energy: -176.454 Base-Backbone interact. energy: -0.291 local terms energy: -189.987517 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -39.244 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -30.377 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -483.941780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.941780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.941780 (E_RNA) where: Base-Base interactions energy: -324.086 where: short stacking energy: -137.487 Base-Backbone interact. energy: -0.210 local terms energy: -159.646552 where: bonds (distance) C4'-P energy: -33.211 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -30.188 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: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -248.365735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.365735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.365735 (E_RNA) where: Base-Base interactions energy: -108.678 where: short stacking energy: -76.845 Base-Backbone interact. energy: -0.356 local terms energy: -139.331080 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -37.941 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -8.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -194.104306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.104306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.104306 (E_RNA) where: Base-Base interactions energy: -86.619 where: short stacking energy: -50.800 Base-Backbone interact. energy: -0.654 local terms energy: -106.831281 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -36.408 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: 3.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -180.063916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.063916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.063916 (E_RNA) where: Base-Base interactions energy: -46.780 where: short stacking energy: -43.900 Base-Backbone interact. energy: -0.392 local terms energy: -132.891162 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -9.967 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: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -718.454877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.454877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.454877 (E_RNA) where: Base-Base interactions energy: -493.299 where: short stacking energy: -219.500 Base-Backbone interact. energy: -1.276 local terms energy: -223.880112 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -62.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -666.260727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.260727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.260727 (E_RNA) where: Base-Base interactions energy: -448.066 where: short stacking energy: -209.553 Base-Backbone interact. energy: -0.151 local terms energy: -218.044035 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -46.014 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -59.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -617.139831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.139831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.139831 (E_RNA) where: Base-Base interactions energy: -415.173 where: short stacking energy: -170.600 Base-Backbone interact. energy: 0.018 local terms energy: -201.984920 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -26.799 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -629.969170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.969170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.969170 (E_RNA) where: Base-Base interactions energy: -436.056 where: short stacking energy: -191.444 Base-Backbone interact. energy: -0.337 local terms energy: -193.576559 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -39.642 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -579.364360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.364360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.364360 (E_RNA) where: Base-Base interactions energy: -410.089 where: short stacking energy: -175.765 Base-Backbone interact. energy: 0.435 local terms energy: -169.710304 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -43.176 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: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -543.660751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.660751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.660751 (E_RNA) where: Base-Base interactions energy: -353.147 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.125 local terms energy: -190.388813 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -493.852929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.852929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.852929 (E_RNA) where: Base-Base interactions energy: -328.763 where: short stacking energy: -164.220 Base-Backbone interact. energy: -1.185 local terms energy: -163.904754 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -39.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -208.470283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.470283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.470283 (E_RNA) where: Base-Base interactions energy: -62.614 where: short stacking energy: -50.192 Base-Backbone interact. energy: 1.673 local terms energy: -147.529274 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: 6.060 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: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -242.659840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.659840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.659840 (E_RNA) where: Base-Base interactions energy: -106.304 where: short stacking energy: -59.872 Base-Backbone interact. energy: -0.270 local terms energy: -136.085570 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -5.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -182.756261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.756261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.756261 (E_RNA) where: Base-Base interactions energy: -67.037 where: short stacking energy: -54.256 Base-Backbone interact. energy: 0.250 local terms energy: -115.968597 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -2.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -708.132221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.132221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.132221 (E_RNA) where: Base-Base interactions energy: -496.473 where: short stacking energy: -199.615 Base-Backbone interact. energy: -1.633 local terms energy: -210.026269 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -61.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -670.069019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.069019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.069019 (E_RNA) where: Base-Base interactions energy: -450.701 where: short stacking energy: -208.319 Base-Backbone interact. energy: -0.194 local terms energy: -219.174549 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -38.600 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -64.253 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: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -627.889498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.889498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.889498 (E_RNA) where: Base-Base interactions energy: -429.201 where: short stacking energy: -181.257 Base-Backbone interact. energy: -1.218 local terms energy: -197.470246 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -46.391 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: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -637.265883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.265883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.265883 (E_RNA) where: Base-Base interactions energy: -436.096 where: short stacking energy: -188.950 Base-Backbone interact. energy: -0.385 local terms energy: -200.785071 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -38.868 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -56.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -572.390777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.390777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.390777 (E_RNA) where: Base-Base interactions energy: -396.195 where: short stacking energy: -177.724 Base-Backbone interact. energy: -1.255 local terms energy: -174.941442 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -39.329 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -568.317490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.317490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.317490 (E_RNA) where: Base-Base interactions energy: -376.237 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.550 local terms energy: -191.530847 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -497.051609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.051609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.051609 (E_RNA) where: Base-Base interactions energy: -336.047 where: short stacking energy: -142.661 Base-Backbone interact. energy: 0.071 local terms energy: -161.075534 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -12.683 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: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -220.377618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.377618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.377618 (E_RNA) where: Base-Base interactions energy: -97.974 where: short stacking energy: -67.493 Base-Backbone interact. energy: -1.214 local terms energy: -121.189090 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: 3.053 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: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -219.204398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.204398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.204398 (E_RNA) where: Base-Base interactions energy: -82.241 where: short stacking energy: -66.077 Base-Backbone interact. energy: -0.403 local terms energy: -136.560911 where: bonds (distance) C4'-P energy: -36.151 bonds (distance) P-C4' energy: -37.234 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -7.039 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: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -217.297411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.297411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.297411 (E_RNA) where: Base-Base interactions energy: -88.295 where: short stacking energy: -45.885 Base-Backbone interact. energy: 0.587 local terms energy: -129.589519 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -36.869 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -4.203 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: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -702.990793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.990793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.990793 (E_RNA) where: Base-Base interactions energy: -479.216 where: short stacking energy: -214.480 Base-Backbone interact. energy: -0.578 local terms energy: -223.196505 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -61.033 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: 5 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -657.071559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.071559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.071559 (E_RNA) where: Base-Base interactions energy: -443.763 where: short stacking energy: -194.930 Base-Backbone interact. energy: -0.848 local terms energy: -212.461202 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -58.617 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: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -651.507659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.507659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.507659 (E_RNA) where: Base-Base interactions energy: -450.907 where: short stacking energy: -195.281 Base-Backbone interact. energy: -0.464 local terms energy: -200.137158 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -627.652841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.652841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.652841 (E_RNA) where: Base-Base interactions energy: -432.287 where: short stacking energy: -176.722 Base-Backbone interact. energy: -0.202 local terms energy: -195.164170 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -42.814 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -595.424203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.424203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.424203 (E_RNA) where: Base-Base interactions energy: -413.080 where: short stacking energy: -163.644 Base-Backbone interact. energy: -1.137 local terms energy: -181.206967 where: bonds (distance) C4'-P energy: -37.442 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -574.269153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.269153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.269153 (E_RNA) where: Base-Base interactions energy: -369.381 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.381 local terms energy: -204.506995 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -489.834647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.834647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.834647 (E_RNA) where: Base-Base interactions energy: -315.794 where: short stacking energy: -130.304 Base-Backbone interact. energy: -1.278 local terms energy: -172.762782 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -213.149621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.149621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.149621 (E_RNA) where: Base-Base interactions energy: -93.437 where: short stacking energy: -78.835 Base-Backbone interact. energy: 1.121 local terms energy: -120.833868 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -5.494 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: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -227.737825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.737825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.737825 (E_RNA) where: Base-Base interactions energy: -103.058 where: short stacking energy: -76.473 Base-Backbone interact. energy: -0.620 local terms energy: -124.059964 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -189.371929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.371929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.371929 (E_RNA) where: Base-Base interactions energy: -61.454 where: short stacking energy: -53.147 Base-Backbone interact. energy: -0.840 local terms energy: -127.077157 where: bonds (distance) C4'-P energy: -36.563 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -5.191 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: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -706.239767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.239767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.239767 (E_RNA) where: Base-Base interactions energy: -484.040 where: short stacking energy: -197.821 Base-Backbone interact. energy: -2.261 local terms energy: -219.938976 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -39.934 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -63.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -660.032182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.032182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.032182 (E_RNA) where: Base-Base interactions energy: -447.945 where: short stacking energy: -200.456 Base-Backbone interact. energy: -0.173 local terms energy: -211.913407 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -52.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -666.346878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.346878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.346878 (E_RNA) where: Base-Base interactions energy: -445.990 where: short stacking energy: -200.853 Base-Backbone interact. energy: -3.240 local terms energy: -217.116489 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -44.827 flat angles P-C4'-P energy: -30.644 tors. eta vs tors. theta energy: -62.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -631.696277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.696277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.696277 (E_RNA) where: Base-Base interactions energy: -427.303 where: short stacking energy: -187.909 Base-Backbone interact. energy: -0.358 local terms energy: -204.035879 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -55.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -605.297126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.297126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.297126 (E_RNA) where: Base-Base interactions energy: -426.689 where: short stacking energy: -177.220 Base-Backbone interact. energy: -1.979 local terms energy: -176.628953 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -37.533 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -573.430434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.430434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.430434 (E_RNA) where: Base-Base interactions energy: -397.252 where: short stacking energy: -180.712 Base-Backbone interact. energy: 0.656 local terms energy: -176.834522 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -40.121 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -45.841 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: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -491.534427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.534427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.534427 (E_RNA) where: Base-Base interactions energy: -318.113 where: short stacking energy: -158.829 Base-Backbone interact. energy: -0.889 local terms energy: -172.532919 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -217.640719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.640719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.640719 (E_RNA) where: Base-Base interactions energy: -84.525 where: short stacking energy: -80.534 Base-Backbone interact. energy: 1.821 local terms energy: -134.936382 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -40.037 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -195.320384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.320384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.320384 (E_RNA) where: Base-Base interactions energy: -81.244 where: short stacking energy: -65.062 Base-Backbone interact. energy: 1.189 local terms energy: -115.265693 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: 4.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -174.661014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.661014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.661014 (E_RNA) where: Base-Base interactions energy: -66.228 where: short stacking energy: -49.818 Base-Backbone interact. energy: -2.398 local terms energy: -106.034686 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -20.769 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: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -720.567779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.567779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.567779 (E_RNA) where: Base-Base interactions energy: -504.014 where: short stacking energy: -197.053 Base-Backbone interact. energy: -0.568 local terms energy: -215.986431 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -59.959 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: 178 Temperature: 0.950000 Total energy: -669.559554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.559554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.559554 (E_RNA) where: Base-Base interactions energy: -452.404 where: short stacking energy: -204.636 Base-Backbone interact. energy: -0.638 local terms energy: -216.517991 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -63.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -667.447281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.447281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.447281 (E_RNA) where: Base-Base interactions energy: -450.400 where: short stacking energy: -193.615 Base-Backbone interact. energy: -2.055 local terms energy: -214.992557 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -56.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -647.595226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.595226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.595226 (E_RNA) where: Base-Base interactions energy: -440.990 where: short stacking energy: -205.629 Base-Backbone interact. energy: -0.932 local terms energy: -205.673053 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -34.417 flat angles C4'-P-C4' energy: -46.635 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -64.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -589.434294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.434294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.434294 (E_RNA) where: Base-Base interactions energy: -414.289 where: short stacking energy: -172.016 Base-Backbone interact. energy: 1.138 local terms energy: -176.283088 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -42.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -573.702402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.702402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.702402 (E_RNA) where: Base-Base interactions energy: -361.528 where: short stacking energy: -145.402 Base-Backbone interact. energy: -1.881 local terms energy: -210.293040 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -515.658567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.658567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.658567 (E_RNA) where: Base-Base interactions energy: -346.784 where: short stacking energy: -152.565 Base-Backbone interact. energy: 1.064 local terms energy: -169.938686 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -239.842603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.842603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.842603 (E_RNA) where: Base-Base interactions energy: -111.883 where: short stacking energy: -63.339 Base-Backbone interact. energy: -1.533 local terms energy: -126.426424 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -1.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -190.427621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.427621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.427621 (E_RNA) where: Base-Base interactions energy: -85.628 where: short stacking energy: -79.767 Base-Backbone interact. energy: 8.596 local terms energy: -113.395353 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: 3.105 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: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -186.469971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.469971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.469971 (E_RNA) where: Base-Base interactions energy: -69.128 where: short stacking energy: -66.636 Base-Backbone interact. energy: -0.604 local terms energy: -116.738389 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: 1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -706.133663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.133663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.133663 (E_RNA) where: Base-Base interactions energy: -496.289 where: short stacking energy: -203.776 Base-Backbone interact. energy: -1.745 local terms energy: -208.100016 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -47.350 flat angles C4'-P-C4' energy: -40.213 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -694.616070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.616070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.616070 (E_RNA) where: Base-Base interactions energy: -479.492 where: short stacking energy: -201.051 Base-Backbone interact. energy: -1.239 local terms energy: -213.884977 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -42.900 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -58.516 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: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -645.822798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.822798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.822798 (E_RNA) where: Base-Base interactions energy: -434.256 where: short stacking energy: -192.501 Base-Backbone interact. energy: -0.965 local terms energy: -210.601857 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -60.011 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: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -646.283902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.283902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.283902 (E_RNA) where: Base-Base interactions energy: -431.863 where: short stacking energy: -190.173 Base-Backbone interact. energy: 0.513 local terms energy: -214.933918 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -54.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -592.129352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.129352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.129352 (E_RNA) where: Base-Base interactions energy: -401.665 where: short stacking energy: -181.028 Base-Backbone interact. energy: -0.832 local terms energy: -189.632681 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -44.065 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -49.820 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: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -506.338761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.338761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.338761 (E_RNA) where: Base-Base interactions energy: -339.245 where: short stacking energy: -139.209 Base-Backbone interact. energy: -1.296 local terms energy: -165.797849 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -525.713844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.713844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.713844 (E_RNA) where: Base-Base interactions energy: -358.471 where: short stacking energy: -155.133 Base-Backbone interact. energy: -1.026 local terms energy: -166.216982 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -225.047914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.047914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.047914 (E_RNA) where: Base-Base interactions energy: -103.287 where: short stacking energy: -59.456 Base-Backbone interact. energy: -0.488 local terms energy: -121.273542 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: 0.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -203.478566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.478566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.478566 (E_RNA) where: Base-Base interactions energy: -86.817 where: short stacking energy: -67.661 Base-Backbone interact. energy: 1.570 local terms energy: -118.232069 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -8.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -206.373703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.373703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.373703 (E_RNA) where: Base-Base interactions energy: -72.608 where: short stacking energy: -65.516 Base-Backbone interact. energy: -0.138 local terms energy: -133.627928 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -5.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -712.080007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.080007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.080007 (E_RNA) where: Base-Base interactions energy: -489.171 where: short stacking energy: -206.621 Base-Backbone interact. energy: 0.463 local terms energy: -223.372578 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -59.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -703.589752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.589752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.589752 (E_RNA) where: Base-Base interactions energy: -484.366 where: short stacking energy: -206.102 Base-Backbone interact. energy: -1.046 local terms energy: -218.177091 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -58.989 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: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -640.183737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.183737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.183737 (E_RNA) where: Base-Base interactions energy: -427.160 where: short stacking energy: -194.823 Base-Backbone interact. energy: 1.615 local terms energy: -214.638327 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -54.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -648.857465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.857465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.857465 (E_RNA) where: Base-Base interactions energy: -440.577 where: short stacking energy: -194.318 Base-Backbone interact. energy: -0.246 local terms energy: -208.034572 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -30.456 tors. eta vs tors. theta energy: -58.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -599.351989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.351989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.351989 (E_RNA) where: Base-Base interactions energy: -424.872 where: short stacking energy: -177.723 Base-Backbone interact. energy: 1.736 local terms energy: -176.215751 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -482.900639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.900639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.900639 (E_RNA) where: Base-Base interactions energy: -313.896 where: short stacking energy: -149.674 Base-Backbone interact. energy: -0.950 local terms energy: -168.054636 where: bonds (distance) C4'-P energy: -37.584 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -25.346 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: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -505.924989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.924989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.924989 (E_RNA) where: Base-Base interactions energy: -330.353 where: short stacking energy: -143.599 Base-Backbone interact. energy: 1.029 local terms energy: -176.601133 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -231.143529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.143529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.143529 (E_RNA) where: Base-Base interactions energy: -86.787 where: short stacking energy: -79.352 Base-Backbone interact. energy: 1.787 local terms energy: -146.143737 where: bonds (distance) C4'-P energy: -36.647 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -18.407 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: 180 Temperature: 1.300000 Total energy: -203.515635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.515635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.515635 (E_RNA) where: Base-Base interactions energy: -100.239 where: short stacking energy: -66.621 Base-Backbone interact. energy: -0.783 local terms energy: -102.493534 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -24.299 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: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -209.203688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.203688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.203688 (E_RNA) where: Base-Base interactions energy: -83.427 where: short stacking energy: -62.373 Base-Backbone interact. energy: 1.428 local terms energy: -127.204141 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -3.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -703.149670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.149670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.149670 (E_RNA) where: Base-Base interactions energy: -484.098 where: short stacking energy: -214.477 Base-Backbone interact. energy: -0.962 local terms energy: -218.089871 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -60.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -707.197250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.197250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.197250 (E_RNA) where: Base-Base interactions energy: -499.031 where: short stacking energy: -215.858 Base-Backbone interact. energy: -1.641 local terms energy: -206.526051 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -56.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -648.813603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.813603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.813603 (E_RNA) where: Base-Base interactions energy: -435.713 where: short stacking energy: -193.177 Base-Backbone interact. energy: -1.243 local terms energy: -211.857770 where: bonds (distance) C4'-P energy: -37.650 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -54.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -663.140169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.140169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.140169 (E_RNA) where: Base-Base interactions energy: -442.811 where: short stacking energy: -196.808 Base-Backbone interact. energy: -1.760 local terms energy: -218.569115 where: bonds (distance) C4'-P energy: -40.925 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -59.324 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: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -601.959130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.959130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.959130 (E_RNA) where: Base-Base interactions energy: -409.911 where: short stacking energy: -176.129 Base-Backbone interact. energy: -0.538 local terms energy: -191.509650 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -44.128 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -541.011017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.011017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.011017 (E_RNA) where: Base-Base interactions energy: -366.494 where: short stacking energy: -161.238 Base-Backbone interact. energy: -1.271 local terms energy: -173.246453 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -481.810469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.810469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.810469 (E_RNA) where: Base-Base interactions energy: -300.671 where: short stacking energy: -143.477 Base-Backbone interact. energy: -0.387 local terms energy: -180.751993 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -41.000 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -202.797127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.797127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.797127 (E_RNA) where: Base-Base interactions energy: -78.977 where: short stacking energy: -55.000 Base-Backbone interact. energy: -0.082 local terms energy: -123.738757 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -4.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -240.750881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.750881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.750881 (E_RNA) where: Base-Base interactions energy: -118.332 where: short stacking energy: -68.091 Base-Backbone interact. energy: -1.849 local terms energy: -120.570232 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -10.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -264.113703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.113703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.113703 (E_RNA) where: Base-Base interactions energy: -152.691 where: short stacking energy: -81.515 Base-Backbone interact. energy: -1.558 local terms energy: -109.864221 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -3.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -696.071404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.071404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.071404 (E_RNA) where: Base-Base interactions energy: -474.186 where: short stacking energy: -206.053 Base-Backbone interact. energy: 1.499 local terms energy: -223.384885 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -59.126 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: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -672.550234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.550234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.550234 (E_RNA) where: Base-Base interactions energy: -471.104 where: short stacking energy: -195.621 Base-Backbone interact. energy: -1.590 local terms energy: -199.855576 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -691.709912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.709912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.709912 (E_RNA) where: Base-Base interactions energy: -469.450 where: short stacking energy: -218.390 Base-Backbone interact. energy: -0.568 local terms energy: -221.691597 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -35.551 flat angles C4'-P-C4' energy: -50.016 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -65.919 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: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -622.321005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.321005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.321005 (E_RNA) where: Base-Base interactions energy: -438.174 where: short stacking energy: -196.794 Base-Backbone interact. energy: -0.408 local terms energy: -183.738175 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -55.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -606.260206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.260206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.260206 (E_RNA) where: Base-Base interactions energy: -415.584 where: short stacking energy: -179.507 Base-Backbone interact. energy: 0.119 local terms energy: -190.795920 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -47.327 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: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -531.857815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.857815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.857815 (E_RNA) where: Base-Base interactions energy: -358.002 where: short stacking energy: -158.942 Base-Backbone interact. energy: -2.348 local terms energy: -171.507615 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -447.751450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.751450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.751450 (E_RNA) where: Base-Base interactions energy: -262.622 where: short stacking energy: -132.852 Base-Backbone interact. energy: -0.400 local terms energy: -184.728760 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -229.109159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.109159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.109159 (E_RNA) where: Base-Base interactions energy: -94.283 where: short stacking energy: -76.384 Base-Backbone interact. energy: 0.476 local terms energy: -135.302613 where: bonds (distance) C4'-P energy: -31.983 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -4.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -286.192086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.192086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.192086 (E_RNA) where: Base-Base interactions energy: -154.973 where: short stacking energy: -101.943 Base-Backbone interact. energy: -1.028 local terms energy: -130.191303 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -26.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -212.180982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.180982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.180982 (E_RNA) where: Base-Base interactions energy: -94.367 where: short stacking energy: -44.686 Base-Backbone interact. energy: 1.239 local terms energy: -119.052578 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: 6.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -697.942544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.942544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.942544 (E_RNA) where: Base-Base interactions energy: -482.936 where: short stacking energy: -205.657 Base-Backbone interact. energy: 0.192 local terms energy: -215.199284 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -61.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -716.841133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.841133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.841133 (E_RNA) where: Base-Base interactions energy: -487.156 where: short stacking energy: -224.243 Base-Backbone interact. energy: -1.526 local terms energy: -228.159326 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -67.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -678.777676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.777676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.777676 (E_RNA) where: Base-Base interactions energy: -474.175 where: short stacking energy: -190.030 Base-Backbone interact. energy: -1.419 local terms energy: -203.184205 where: bonds (distance) C4'-P energy: -37.718 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -48.000 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -630.729550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.729550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.729550 (E_RNA) where: Base-Base interactions energy: -421.821 where: short stacking energy: -180.375 Base-Backbone interact. energy: -0.096 local terms energy: -208.812893 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -54.846 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: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -600.403131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.403131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.403131 (E_RNA) where: Base-Base interactions energy: -425.334 where: short stacking energy: -180.752 Base-Backbone interact. energy: -0.769 local terms energy: -174.299562 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -511.304897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.304897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.304897 (E_RNA) where: Base-Base interactions energy: -338.268 where: short stacking energy: -143.808 Base-Backbone interact. energy: -1.978 local terms energy: -171.059659 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -30.695 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: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -446.302798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.302798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.302798 (E_RNA) where: Base-Base interactions energy: -288.470 where: short stacking energy: -139.869 Base-Backbone interact. energy: 0.105 local terms energy: -157.938172 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -33.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -310.315207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.315207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.315207 (E_RNA) where: Base-Base interactions energy: -166.736 where: short stacking energy: -97.648 Base-Backbone interact. energy: -1.097 local terms energy: -142.482586 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -20.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -220.945057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.945057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.945057 (E_RNA) where: Base-Base interactions energy: -94.211 where: short stacking energy: -77.947 Base-Backbone interact. energy: -0.052 local terms energy: -126.681294 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -6.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -200.947356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.947356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.947356 (E_RNA) where: Base-Base interactions energy: -72.078 where: short stacking energy: -53.885 Base-Backbone interact. energy: -0.788 local terms energy: -128.081204 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -25.524 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: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -703.919919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.919919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.919919 (E_RNA) where: Base-Base interactions energy: -479.209 where: short stacking energy: -205.569 Base-Backbone interact. energy: -1.660 local terms energy: -223.051195 where: bonds (distance) C4'-P energy: -40.615 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -62.338 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: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -683.711278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.711278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.711278 (E_RNA) where: Base-Base interactions energy: -458.818 where: short stacking energy: -201.237 Base-Backbone interact. energy: -0.948 local terms energy: -223.945611 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -59.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -643.586130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.586130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.586130 (E_RNA) where: Base-Base interactions energy: -426.083 where: short stacking energy: -189.549 Base-Backbone interact. energy: -0.109 local terms energy: -217.394600 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -57.578 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: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -642.547886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.547886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.547886 (E_RNA) where: Base-Base interactions energy: -431.763 where: short stacking energy: -185.303 Base-Backbone interact. energy: -2.065 local terms energy: -208.719786 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -54.270 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: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -569.354257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.354257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.354257 (E_RNA) where: Base-Base interactions energy: -381.760 where: short stacking energy: -175.306 Base-Backbone interact. energy: 3.212 local terms energy: -190.806907 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -505.066790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.066790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.066790 (E_RNA) where: Base-Base interactions energy: -338.357 where: short stacking energy: -143.738 Base-Backbone interact. energy: -0.850 local terms energy: -165.859924 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -38.116 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -27.444 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: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -490.867597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.867597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.867597 (E_RNA) where: Base-Base interactions energy: -328.980 where: short stacking energy: -131.789 Base-Backbone interact. energy: -1.843 local terms energy: -160.044658 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -33.361 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: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -280.209221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.209221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.209221 (E_RNA) where: Base-Base interactions energy: -141.159 where: short stacking energy: -82.044 Base-Backbone interact. energy: 3.067 local terms energy: -142.116980 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -7.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -214.247400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.247400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.247400 (E_RNA) where: Base-Base interactions energy: -95.055 where: short stacking energy: -68.827 Base-Backbone interact. energy: 7.015 local terms energy: -126.207272 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -37.466 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -7.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -194.010268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.010268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.010268 (E_RNA) where: Base-Base interactions energy: -90.110 where: short stacking energy: -63.081 Base-Backbone interact. energy: -0.187 local terms energy: -103.713205 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -3.804 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: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -715.093336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.093336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.093336 (E_RNA) where: Base-Base interactions energy: -484.805 where: short stacking energy: -220.170 Base-Backbone interact. energy: -1.341 local terms energy: -228.947070 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -64.390 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: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -691.410687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.410687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.410687 (E_RNA) where: Base-Base interactions energy: -468.852 where: short stacking energy: -195.644 Base-Backbone interact. energy: -0.806 local terms energy: -221.753348 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -58.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -657.095148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.095148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.095148 (E_RNA) where: Base-Base interactions energy: -446.737 where: short stacking energy: -194.454 Base-Backbone interact. energy: 0.316 local terms energy: -210.673247 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -56.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -667.822977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.822977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.822977 (E_RNA) where: Base-Base interactions energy: -459.520 where: short stacking energy: -179.756 Base-Backbone interact. energy: -1.425 local terms energy: -206.878566 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -588.152863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.152863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.152863 (E_RNA) where: Base-Base interactions energy: -410.819 where: short stacking energy: -181.490 Base-Backbone interact. energy: -1.033 local terms energy: -176.301040 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -37.116 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -48.497 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: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -481.876840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.876840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.876840 (E_RNA) where: Base-Base interactions energy: -317.147 where: short stacking energy: -143.311 Base-Backbone interact. energy: -0.207 local terms energy: -164.523356 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -510.000945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.000945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.000945 (E_RNA) where: Base-Base interactions energy: -329.956 where: short stacking energy: -131.721 Base-Backbone interact. energy: -1.027 local terms energy: -179.018152 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -316.809466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.809466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.809466 (E_RNA) where: Base-Base interactions energy: -220.799 where: short stacking energy: -93.965 Base-Backbone interact. energy: 3.021 local terms energy: -99.030684 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -6.852 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: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -221.931789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.931789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.931789 (E_RNA) where: Base-Base interactions energy: -101.111 where: short stacking energy: -63.827 Base-Backbone interact. energy: -0.461 local terms energy: -120.360152 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -3.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -193.139041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.139041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.139041 (E_RNA) where: Base-Base interactions energy: -73.004 where: short stacking energy: -64.109 Base-Backbone interact. energy: -0.130 local terms energy: -120.004891 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -1.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -715.420401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.420401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.420401 (E_RNA) where: Base-Base interactions energy: -491.663 where: short stacking energy: -212.238 Base-Backbone interact. energy: -0.428 local terms energy: -223.330117 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -63.185 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: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -706.041009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.041009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.041009 (E_RNA) where: Base-Base interactions energy: -494.452 where: short stacking energy: -193.545 Base-Backbone interact. energy: -0.897 local terms energy: -210.692137 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -47.296 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -56.362 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: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -664.492787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.492787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.492787 (E_RNA) where: Base-Base interactions energy: -460.075 where: short stacking energy: -190.942 Base-Backbone interact. energy: -1.165 local terms energy: -203.252362 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -38.527 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -55.974 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: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -655.243162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.243162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.243162 (E_RNA) where: Base-Base interactions energy: -459.684 where: short stacking energy: -200.078 Base-Backbone interact. energy: -1.554 local terms energy: -194.005485 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -36.891 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -57.118 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: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -553.718725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.718725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.718725 (E_RNA) where: Base-Base interactions energy: -362.343 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.531 local terms energy: -190.844300 where: bonds (distance) C4'-P energy: -33.251 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -507.130937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.130937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.130937 (E_RNA) where: Base-Base interactions energy: -324.150 where: short stacking energy: -146.520 Base-Backbone interact. energy: 1.181 local terms energy: -184.161985 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -37.308 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: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -546.118922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.118922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.118922 (E_RNA) where: Base-Base interactions energy: -369.832 where: short stacking energy: -140.680 Base-Backbone interact. energy: 1.132 local terms energy: -177.418624 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -318.507354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.507354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.507354 (E_RNA) where: Base-Base interactions energy: -174.656 where: short stacking energy: -103.282 Base-Backbone interact. energy: -0.137 local terms energy: -143.715189 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -20.111 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: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -195.928140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.928140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.928140 (E_RNA) where: Base-Base interactions energy: -64.444 where: short stacking energy: -63.189 Base-Backbone interact. energy: -0.072 local terms energy: -131.412319 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -8.358 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: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -206.957237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.957237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.957237 (E_RNA) where: Base-Base interactions energy: -79.001 where: short stacking energy: -72.001 Base-Backbone interact. energy: -0.489 local terms energy: -127.466917 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -6.913 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: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -722.979254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.979254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.979254 (E_RNA) where: Base-Base interactions energy: -490.648 where: short stacking energy: -231.632 Base-Backbone interact. energy: -0.348 local terms energy: -231.983275 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -70.075 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: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -690.924010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.924010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.924010 (E_RNA) where: Base-Base interactions energy: -468.979 where: short stacking energy: -198.434 Base-Backbone interact. energy: -2.616 local terms energy: -219.328811 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -56.196 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: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -670.626734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.626734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.626734 (E_RNA) where: Base-Base interactions energy: -461.704 where: short stacking energy: -222.405 Base-Backbone interact. energy: -1.287 local terms energy: -207.635456 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -65.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -615.730547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.730547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.730547 (E_RNA) where: Base-Base interactions energy: -417.000 where: short stacking energy: -179.410 Base-Backbone interact. energy: -0.541 local terms energy: -198.190091 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -41.057 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -542.180270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.180270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.180270 (E_RNA) where: Base-Base interactions energy: -376.739 where: short stacking energy: -155.640 Base-Backbone interact. energy: 3.562 local terms energy: -169.003187 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -39.388 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -31.652 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: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -568.728320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.728320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.728320 (E_RNA) where: Base-Base interactions energy: -382.069 where: short stacking energy: -173.436 Base-Backbone interact. energy: 1.044 local terms energy: -187.704196 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -51.623 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: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -482.410879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.410879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.410879 (E_RNA) where: Base-Base interactions energy: -325.384 where: short stacking energy: -158.495 Base-Backbone interact. energy: -0.605 local terms energy: -156.422465 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -341.493330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.493330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.493330 (E_RNA) where: Base-Base interactions energy: -181.410 where: short stacking energy: -106.864 Base-Backbone interact. energy: 2.094 local terms energy: -162.176961 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -197.203061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.203061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.203061 (E_RNA) where: Base-Base interactions energy: -74.639 where: short stacking energy: -72.493 Base-Backbone interact. energy: 1.698 local terms energy: -124.262457 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -37.959 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: 4.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -202.141473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.141473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.141473 (E_RNA) where: Base-Base interactions energy: -82.123 where: short stacking energy: -60.720 Base-Backbone interact. energy: -0.461 local terms energy: -119.557495 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -34.578 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -7.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -725.546333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.546333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.546333 (E_RNA) where: Base-Base interactions energy: -498.530 where: short stacking energy: -216.887 Base-Backbone interact. energy: -0.122 local terms energy: -226.894613 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -69.053 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: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -686.878501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.878501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.878501 (E_RNA) where: Base-Base interactions energy: -464.105 where: short stacking energy: -195.623 Base-Backbone interact. energy: -0.103 local terms energy: -222.670350 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -59.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -666.578165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.578165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.578165 (E_RNA) where: Base-Base interactions energy: -450.967 where: short stacking energy: -199.312 Base-Backbone interact. energy: -0.776 local terms energy: -214.835599 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -60.778 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: 188 Temperature: 1.050000 Total energy: -636.664811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.664811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.664811 (E_RNA) where: Base-Base interactions energy: -438.102 where: short stacking energy: -192.385 Base-Backbone interact. energy: -0.504 local terms energy: -198.058617 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -37.405 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -56.241 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: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -624.935316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.935316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.935316 (E_RNA) where: Base-Base interactions energy: -430.590 where: short stacking energy: -183.524 Base-Backbone interact. energy: 1.065 local terms energy: -195.410108 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -37.399 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -54.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -550.709835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.709835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.709835 (E_RNA) where: Base-Base interactions energy: -372.285 where: short stacking energy: -144.431 Base-Backbone interact. energy: -0.458 local terms energy: -177.967093 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -36.950 flat angles C4'-P-C4' energy: -40.076 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -38.317 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: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -499.280938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.280938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.280938 (E_RNA) where: Base-Base interactions energy: -308.051 where: short stacking energy: -145.983 Base-Backbone interact. energy: -0.123 local terms energy: -191.106567 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -44.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -354.969870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.969870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.969870 (E_RNA) where: Base-Base interactions energy: -209.406 where: short stacking energy: -121.121 Base-Backbone interact. energy: -1.066 local terms energy: -144.497780 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -207.226490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.226490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.226490 (E_RNA) where: Base-Base interactions energy: -73.494 where: short stacking energy: -74.094 Base-Backbone interact. energy: -0.319 local terms energy: -133.414236 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -5.232 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: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -189.856591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.856591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.856591 (E_RNA) where: Base-Base interactions energy: -83.371 where: short stacking energy: -52.835 Base-Backbone interact. energy: -0.366 local terms energy: -106.119370 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: 9.029 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: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -731.010792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.010792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.010792 (E_RNA) where: Base-Base interactions energy: -497.126 where: short stacking energy: -228.906 Base-Backbone interact. energy: -0.572 local terms energy: -233.313174 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -71.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -690.498220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.498220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.498220 (E_RNA) where: Base-Base interactions energy: -474.995 where: short stacking energy: -206.239 Base-Backbone interact. energy: -2.699 local terms energy: -212.803712 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -659.965212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.965212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.965212 (E_RNA) where: Base-Base interactions energy: -450.431 where: short stacking energy: -204.427 Base-Backbone interact. energy: -0.367 local terms energy: -209.167638 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -55.692 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: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -631.856835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.856835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.856835 (E_RNA) where: Base-Base interactions energy: -430.304 where: short stacking energy: -179.156 Base-Backbone interact. energy: 1.456 local terms energy: -203.008851 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -38.013 flat angles C4'-P-C4' energy: -45.075 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -52.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -610.416947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.416947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.416947 (E_RNA) where: Base-Base interactions energy: -407.962 where: short stacking energy: -182.406 Base-Backbone interact. energy: -0.302 local terms energy: -202.153007 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -36.925 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -55.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -519.164315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.164315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.164315 (E_RNA) where: Base-Base interactions energy: -350.272 where: short stacking energy: -136.138 Base-Backbone interact. energy: 0.446 local terms energy: -169.338913 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -23.777 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: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -476.782351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.782351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.782351 (E_RNA) where: Base-Base interactions energy: -321.297 where: short stacking energy: -126.454 Base-Backbone interact. energy: 0.166 local terms energy: -155.651307 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -26.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -335.326418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.326418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.326418 (E_RNA) where: Base-Base interactions energy: -180.034 where: short stacking energy: -109.102 Base-Backbone interact. energy: -1.034 local terms energy: -154.258183 where: bonds (distance) C4'-P energy: -35.764 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -15.750 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: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -193.115071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.115071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.115071 (E_RNA) where: Base-Base interactions energy: -69.698 where: short stacking energy: -67.098 Base-Backbone interact. energy: 0.985 local terms energy: -124.401603 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: 3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -177.369281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.369281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.369281 (E_RNA) where: Base-Base interactions energy: -56.602 where: short stacking energy: -53.664 Base-Backbone interact. energy: -0.895 local terms energy: -119.872490 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -3.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -722.817304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.817304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.817304 (E_RNA) where: Base-Base interactions energy: -507.298 where: short stacking energy: -215.506 Base-Backbone interact. energy: -1.092 local terms energy: -214.427301 where: bonds (distance) C4'-P energy: -35.426 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -67.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -690.888984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.888984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.888984 (E_RNA) where: Base-Base interactions energy: -474.339 where: short stacking energy: -196.741 Base-Backbone interact. energy: -0.387 local terms energy: -216.162886 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -35.599 tors. eta vs tors. theta energy: -53.320 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: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -627.401144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.401144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.401144 (E_RNA) where: Base-Base interactions energy: -423.767 where: short stacking energy: -169.376 Base-Backbone interact. energy: 0.801 local terms energy: -204.434764 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -58.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -634.105692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.105692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.105692 (E_RNA) where: Base-Base interactions energy: -422.492 where: short stacking energy: -188.396 Base-Backbone interact. energy: -0.317 local terms energy: -211.297439 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -36.892 tors. eta vs tors. theta energy: -49.919 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: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -639.532275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.532275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.532275 (E_RNA) where: Base-Base interactions energy: -432.937 where: short stacking energy: -190.042 Base-Backbone interact. energy: 0.061 local terms energy: -206.656202 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -57.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -524.423207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.423207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.423207 (E_RNA) where: Base-Base interactions energy: -355.592 where: short stacking energy: -141.824 Base-Backbone interact. energy: -0.356 local terms energy: -168.475748 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -438.143031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.143031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.143031 (E_RNA) where: Base-Base interactions energy: -282.703 where: short stacking energy: -125.581 Base-Backbone interact. energy: -1.016 local terms energy: -154.423503 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -29.567 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: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -329.226278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.226278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.226278 (E_RNA) where: Base-Base interactions energy: -170.352 where: short stacking energy: -102.126 Base-Backbone interact. energy: -0.868 local terms energy: -158.006341 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -15.399 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: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -199.707410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.707410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.707410 (E_RNA) where: Base-Base interactions energy: -81.324 where: short stacking energy: -53.312 Base-Backbone interact. energy: -0.679 local terms energy: -117.703849 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: 5.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -244.245084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.245084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.245084 (E_RNA) where: Base-Base interactions energy: -100.940 where: short stacking energy: -68.998 Base-Backbone interact. energy: -0.275 local terms energy: -143.029476 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -9.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -725.305541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.305541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.305541 (E_RNA) where: Base-Base interactions energy: -507.324 where: short stacking energy: -222.809 Base-Backbone interact. energy: -1.909 local terms energy: -216.071906 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -43.950 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -65.539 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: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -670.339653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.339653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.339653 (E_RNA) where: Base-Base interactions energy: -457.924 where: short stacking energy: -201.078 Base-Backbone interact. energy: -1.223 local terms energy: -211.192160 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -45.088 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: 191 Temperature: 1.000000 Total energy: -643.560910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.560910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.560910 (E_RNA) where: Base-Base interactions energy: -427.082 where: short stacking energy: -193.524 Base-Backbone interact. energy: -2.859 local terms energy: -213.619669 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -56.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -644.768743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.768743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.768743 (E_RNA) where: Base-Base interactions energy: -435.920 where: short stacking energy: -198.497 Base-Backbone interact. energy: -0.645 local terms energy: -208.204017 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -40.606 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -53.810 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: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -606.832699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.832699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.832699 (E_RNA) where: Base-Base interactions energy: -408.706 where: short stacking energy: -181.386 Base-Backbone interact. energy: -0.617 local terms energy: -197.509627 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -51.774 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: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -496.163114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.163114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.163114 (E_RNA) where: Base-Base interactions energy: -311.338 where: short stacking energy: -145.898 Base-Backbone interact. energy: -1.613 local terms energy: -183.211805 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -37.222 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -39.237 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: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -529.280387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.280387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.280387 (E_RNA) where: Base-Base interactions energy: -361.999 where: short stacking energy: -145.401 Base-Backbone interact. energy: -1.000 local terms energy: -166.281748 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -41.695 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: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -337.750520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.750520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.750520 (E_RNA) where: Base-Base interactions energy: -186.917 where: short stacking energy: -100.594 Base-Backbone interact. energy: 1.107 local terms energy: -151.941385 where: bonds (distance) C4'-P energy: -28.949 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -19.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -194.365721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.365721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.365721 (E_RNA) where: Base-Base interactions energy: -57.361 where: short stacking energy: -53.553 Base-Backbone interact. energy: 4.941 local terms energy: -141.945280 where: bonds (distance) C4'-P energy: -34.231 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -8.120 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: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -247.972254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.972254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.972254 (E_RNA) where: Base-Base interactions energy: -127.845 where: short stacking energy: -85.709 Base-Backbone interact. energy: -0.442 local terms energy: -119.685823 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -10.553 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: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -735.870114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.870114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.870114 (E_RNA) where: Base-Base interactions energy: -506.552 where: short stacking energy: -223.102 Base-Backbone interact. energy: -1.479 local terms energy: -227.839509 where: bonds (distance) C4'-P energy: -41.078 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -67.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -660.274668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.274668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.274668 (E_RNA) where: Base-Base interactions energy: -448.589 where: short stacking energy: -204.168 Base-Backbone interact. energy: 1.933 local terms energy: -213.618814 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -55.622 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: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -655.786441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.786441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.786441 (E_RNA) where: Base-Base interactions energy: -435.720 where: short stacking energy: -191.290 Base-Backbone interact. energy: -0.346 local terms energy: -219.721128 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -55.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -632.772438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.772438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.772438 (E_RNA) where: Base-Base interactions energy: -428.170 where: short stacking energy: -183.689 Base-Backbone interact. energy: 2.095 local terms energy: -206.697085 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -56.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -600.364933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.364933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.364933 (E_RNA) where: Base-Base interactions energy: -398.731 where: short stacking energy: -177.449 Base-Backbone interact. energy: -1.248 local terms energy: -200.385524 where: bonds (distance) C4'-P energy: -41.947 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -484.661091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.661091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.661091 (E_RNA) where: Base-Base interactions energy: -312.736 where: short stacking energy: -146.581 Base-Backbone interact. energy: 0.759 local terms energy: -172.683982 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -540.418388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.418388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.418388 (E_RNA) where: Base-Base interactions energy: -363.985 where: short stacking energy: -157.961 Base-Backbone interact. energy: -1.149 local terms energy: -175.284224 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -42.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -330.408911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.408911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.408911 (E_RNA) where: Base-Base interactions energy: -183.581 where: short stacking energy: -117.926 Base-Backbone interact. energy: -0.993 local terms energy: -145.834365 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -22.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -267.789201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.789201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.789201 (E_RNA) where: Base-Base interactions energy: -139.752 where: short stacking energy: -81.697 Base-Backbone interact. energy: 0.860 local terms energy: -128.896683 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -7.723 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: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -213.213022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.213022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.213022 (E_RNA) where: Base-Base interactions energy: -112.421 where: short stacking energy: -74.818 Base-Backbone interact. energy: -1.135 local terms energy: -99.656575 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -17.715 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: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -729.712823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.712823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.712823 (E_RNA) where: Base-Base interactions energy: -501.391 where: short stacking energy: -213.911 Base-Backbone interact. energy: -0.499 local terms energy: -227.822834 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -36.016 tors. eta vs tors. theta energy: -66.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -690.500845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.500845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.500845 (E_RNA) where: Base-Base interactions energy: -477.356 where: short stacking energy: -219.150 Base-Backbone interact. energy: -0.626 local terms energy: -212.518825 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -57.140 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: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -657.991601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.991601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.991601 (E_RNA) where: Base-Base interactions energy: -450.815 where: short stacking energy: -188.737 Base-Backbone interact. energy: 1.464 local terms energy: -208.640399 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -41.671 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -57.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -637.578535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.578535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.578535 (E_RNA) where: Base-Base interactions energy: -430.327 where: short stacking energy: -192.898 Base-Backbone interact. energy: -0.859 local terms energy: -206.392056 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -55.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -603.446297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.446297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.446297 (E_RNA) where: Base-Base interactions energy: -411.782 where: short stacking energy: -187.194 Base-Backbone interact. energy: -0.424 local terms energy: -191.239839 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -36.253 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -52.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -528.213797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.213797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.213797 (E_RNA) where: Base-Base interactions energy: -354.903 where: short stacking energy: -152.604 Base-Backbone interact. energy: -0.584 local terms energy: -172.726328 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -32.885 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -43.003 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: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -452.663623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.663623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.663623 (E_RNA) where: Base-Base interactions energy: -279.368 where: short stacking energy: -130.402 Base-Backbone interact. energy: 0.507 local terms energy: -173.802523 where: bonds (distance) C4'-P energy: -37.236 bonds (distance) P-C4' energy: -37.114 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -352.561871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.561871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.561871 (E_RNA) where: Base-Base interactions energy: -200.489 where: short stacking energy: -114.267 Base-Backbone interact. energy: -0.632 local terms energy: -151.440495 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -27.855 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: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -259.966569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.966569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.966569 (E_RNA) where: Base-Base interactions energy: -127.343 where: short stacking energy: -73.917 Base-Backbone interact. energy: 0.346 local terms energy: -132.970515 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -4.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -213.574857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.574857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.574857 (E_RNA) where: Base-Base interactions energy: -93.471 where: short stacking energy: -58.047 Base-Backbone interact. energy: -0.806 local terms energy: -119.297526 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -16.940 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: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -705.398239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.398239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.398239 (E_RNA) where: Base-Base interactions energy: -473.565 where: short stacking energy: -216.486 Base-Backbone interact. energy: -1.852 local terms energy: -229.981323 where: bonds (distance) C4'-P energy: -47.276 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -46.735 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -60.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -687.557662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.557662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.557662 (E_RNA) where: Base-Base interactions energy: -474.625 where: short stacking energy: -208.116 Base-Backbone interact. energy: -0.635 local terms energy: -212.297004 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -56.732 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: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -660.483369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.483369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.483369 (E_RNA) where: Base-Base interactions energy: -442.283 where: short stacking energy: -193.197 Base-Backbone interact. energy: -0.905 local terms energy: -217.294855 where: bonds (distance) C4'-P energy: -40.523 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -28.859 tors. eta vs tors. theta energy: -61.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -635.491527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.491527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.491527 (E_RNA) where: Base-Base interactions energy: -434.375 where: short stacking energy: -184.641 Base-Backbone interact. energy: -0.178 local terms energy: -200.939259 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -48.104 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -55.326 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: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -612.489897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.489897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.489897 (E_RNA) where: Base-Base interactions energy: -421.268 where: short stacking energy: -173.254 Base-Backbone interact. energy: -0.677 local terms energy: -190.545736 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -46.861 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: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -543.832420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.832420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.832420 (E_RNA) where: Base-Base interactions energy: -369.488 where: short stacking energy: -172.640 Base-Backbone interact. energy: -0.675 local terms energy: -173.669217 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -451.305142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.305142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.305142 (E_RNA) where: Base-Base interactions energy: -293.668 where: short stacking energy: -122.927 Base-Backbone interact. energy: -1.806 local terms energy: -155.831680 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -22.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -329.414255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.414255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.414255 (E_RNA) where: Base-Base interactions energy: -189.072 where: short stacking energy: -91.968 Base-Backbone interact. energy: -1.038 local terms energy: -139.304820 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -40.113 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -14.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -286.681574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.681574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.681574 (E_RNA) where: Base-Base interactions energy: -149.558 where: short stacking energy: -83.145 Base-Backbone interact. energy: -0.057 local terms energy: -137.067049 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -25.205 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: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -218.762798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.762798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.762798 (E_RNA) where: Base-Base interactions energy: -100.138 where: short stacking energy: -59.727 Base-Backbone interact. energy: -1.109 local terms energy: -117.515648 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: 4.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -703.822352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.822352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.822352 (E_RNA) where: Base-Base interactions energy: -483.216 where: short stacking energy: -225.173 Base-Backbone interact. energy: -1.051 local terms energy: -219.555967 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -40.963 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -66.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -682.084305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.084305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.084305 (E_RNA) where: Base-Base interactions energy: -462.860 where: short stacking energy: -208.011 Base-Backbone interact. energy: 0.153 local terms energy: -219.377845 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -59.025 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: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -664.848508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.848508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.848508 (E_RNA) where: Base-Base interactions energy: -456.662 where: short stacking energy: -200.446 Base-Backbone interact. energy: -0.965 local terms energy: -207.221039 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -56.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -629.569421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.569421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.569421 (E_RNA) where: Base-Base interactions energy: -438.931 where: short stacking energy: -198.217 Base-Backbone interact. energy: -0.256 local terms energy: -190.382838 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -56.431 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: 195 Temperature: 1.100000 Total energy: -626.957326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.957326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.957326 (E_RNA) where: Base-Base interactions energy: -422.208 where: short stacking energy: -195.495 Base-Backbone interact. energy: -1.095 local terms energy: -203.654505 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -53.085 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: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -530.008002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.008002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.008002 (E_RNA) where: Base-Base interactions energy: -353.867 where: short stacking energy: -162.283 Base-Backbone interact. energy: -0.254 local terms energy: -175.886885 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -443.890309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.890309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.890309 (E_RNA) where: Base-Base interactions energy: -285.364 where: short stacking energy: -120.129 Base-Backbone interact. energy: -0.664 local terms energy: -157.862367 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -24.661 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: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -332.793906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.793906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.793906 (E_RNA) where: Base-Base interactions energy: -198.363 where: short stacking energy: -82.946 Base-Backbone interact. energy: -1.341 local terms energy: -133.090435 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -8.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -236.828499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.828499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.828499 (E_RNA) where: Base-Base interactions energy: -100.393 where: short stacking energy: -61.286 Base-Backbone interact. energy: -1.001 local terms energy: -135.434520 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -19.187 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: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -186.745844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.745844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.745844 (E_RNA) where: Base-Base interactions energy: -69.881 where: short stacking energy: -56.631 Base-Backbone interact. energy: 4.401 local terms energy: -121.265234 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: 0.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -695.519850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.519850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.519850 (E_RNA) where: Base-Base interactions energy: -471.792 where: short stacking energy: -203.952 Base-Backbone interact. energy: -0.512 local terms energy: -223.215808 where: bonds (distance) C4'-P energy: -38.432 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -55.741 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: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -685.310439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.310439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.310439 (E_RNA) where: Base-Base interactions energy: -459.417 where: short stacking energy: -205.814 Base-Backbone interact. energy: -2.132 local terms energy: -223.760541 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -63.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -645.119946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.119946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.119946 (E_RNA) where: Base-Base interactions energy: -439.221 where: short stacking energy: -190.204 Base-Backbone interact. energy: 0.687 local terms energy: -206.585898 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -53.346 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: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -638.464586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.464586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.464586 (E_RNA) where: Base-Base interactions energy: -441.475 where: short stacking energy: -179.819 Base-Backbone interact. energy: -0.468 local terms energy: -196.521841 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -51.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -609.519356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.519356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.519356 (E_RNA) where: Base-Base interactions energy: -405.500 where: short stacking energy: -172.768 Base-Backbone interact. energy: -0.862 local terms energy: -203.157217 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -52.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -518.808399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.808399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.808399 (E_RNA) where: Base-Base interactions energy: -338.239 where: short stacking energy: -149.986 Base-Backbone interact. energy: -0.536 local terms energy: -180.033532 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -48.544 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -35.887 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: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -436.391945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.391945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.391945 (E_RNA) where: Base-Base interactions energy: -277.718 where: short stacking energy: -134.187 Base-Backbone interact. energy: -0.717 local terms energy: -157.956554 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -38.374 flat angles C4'-P-C4' energy: -39.279 flat angles P-C4'-P energy: -16.708 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: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -356.672247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.672247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.672247 (E_RNA) where: Base-Base interactions energy: -208.480 where: short stacking energy: -113.313 Base-Backbone interact. energy: -0.507 local terms energy: -147.684518 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -42.549 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -13.261 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: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -277.496211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.496211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.496211 (E_RNA) where: Base-Base interactions energy: -140.776 where: short stacking energy: -95.674 Base-Backbone interact. energy: -0.392 local terms energy: -136.328566 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -9.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -225.007706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.007706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.007706 (E_RNA) where: Base-Base interactions energy: -118.452 where: short stacking energy: -71.272 Base-Backbone interact. energy: -0.783 local terms energy: -105.772051 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -36.226 flat angles P-C4'-P energy: -7.460 tors. eta vs tors. theta energy: 3.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -702.168395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.168395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.168395 (E_RNA) where: Base-Base interactions energy: -487.238 where: short stacking energy: -206.651 Base-Backbone interact. energy: -0.030 local terms energy: -214.900357 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -55.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -676.597637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.597637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.597637 (E_RNA) where: Base-Base interactions energy: -467.460 where: short stacking energy: -218.614 Base-Backbone interact. energy: -0.823 local terms energy: -208.314447 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -46.122 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -61.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -626.852447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.852447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.852447 (E_RNA) where: Base-Base interactions energy: -421.055 where: short stacking energy: -201.660 Base-Backbone interact. energy: -1.195 local terms energy: -204.602792 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -37.836 flat angles C4'-P-C4' energy: -46.119 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -56.292 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: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -654.697191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.697191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.697191 (E_RNA) where: Base-Base interactions energy: -471.243 where: short stacking energy: -185.324 Base-Backbone interact. energy: 1.434 local terms energy: -184.888794 where: bonds (distance) C4'-P energy: -34.261 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -598.660778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.660778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.660778 (E_RNA) where: Base-Base interactions energy: -401.508 where: short stacking energy: -184.092 Base-Backbone interact. energy: -0.543 local terms energy: -196.610572 where: bonds (distance) C4'-P energy: -35.556 bonds (distance) P-C4' energy: -37.279 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -528.443192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.443192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.443192 (E_RNA) where: Base-Base interactions energy: -354.304 where: short stacking energy: -160.717 Base-Backbone interact. energy: 0.243 local terms energy: -174.381831 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -39.663 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: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -463.177279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.177279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.177279 (E_RNA) where: Base-Base interactions energy: -294.228 where: short stacking energy: -160.168 Base-Backbone interact. energy: -1.632 local terms energy: -167.317338 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -43.751 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: 197 Temperature: 1.250000 Total energy: -352.519764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.519764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.519764 (E_RNA) where: Base-Base interactions energy: -203.205 where: short stacking energy: -104.637 Base-Backbone interact. energy: -0.777 local terms energy: -148.537737 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -13.349 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: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -270.594439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.594439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.594439 (E_RNA) where: Base-Base interactions energy: -153.778 where: short stacking energy: -87.809 Base-Backbone interact. energy: -0.867 local terms energy: -115.948848 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -259.047702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.047702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.047702 (E_RNA) where: Base-Base interactions energy: -145.828 where: short stacking energy: -75.441 Base-Backbone interact. energy: 0.627 local terms energy: -113.846620 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -710.126774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.126774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.126774 (E_RNA) where: Base-Base interactions energy: -482.591 where: short stacking energy: -213.891 Base-Backbone interact. energy: -0.289 local terms energy: -227.246630 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -62.763 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: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -680.702975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.702975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.702975 (E_RNA) where: Base-Base interactions energy: -475.857 where: short stacking energy: -215.684 Base-Backbone interact. energy: -0.685 local terms energy: -204.160946 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -63.934 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: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -643.084738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.084738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.084738 (E_RNA) where: Base-Base interactions energy: -441.292 where: short stacking energy: -191.646 Base-Backbone interact. energy: -1.982 local terms energy: -199.811002 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -59.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -617.873903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.873903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.873903 (E_RNA) where: Base-Base interactions energy: -411.782 where: short stacking energy: -189.052 Base-Backbone interact. energy: -0.590 local terms energy: -205.502579 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -38.211 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -52.279 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: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -601.436318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.436318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.436318 (E_RNA) where: Base-Base interactions energy: -413.821 where: short stacking energy: -191.538 Base-Backbone interact. energy: -1.093 local terms energy: -186.522149 where: bonds (distance) C4'-P energy: -32.847 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -55.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -542.025681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.025681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.025681 (E_RNA) where: Base-Base interactions energy: -356.407 where: short stacking energy: -160.727 Base-Backbone interact. energy: 0.466 local terms energy: -186.085328 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -43.532 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: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -429.008375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.008375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.008375 (E_RNA) where: Base-Base interactions energy: -264.130 where: short stacking energy: -128.820 Base-Backbone interact. energy: -0.488 local terms energy: -164.390427 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -350.612838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.612838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.612838 (E_RNA) where: Base-Base interactions energy: -214.724 where: short stacking energy: -104.635 Base-Backbone interact. energy: 0.424 local terms energy: -136.312347 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -24.666 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: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -260.355959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.355959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.355959 (E_RNA) where: Base-Base interactions energy: -128.062 where: short stacking energy: -73.549 Base-Backbone interact. energy: -1.686 local terms energy: -130.607521 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -5.766 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: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -297.339197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.339197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.339197 (E_RNA) where: Base-Base interactions energy: -173.855 where: short stacking energy: -94.678 Base-Backbone interact. energy: -0.331 local terms energy: -123.153187 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -6.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -715.939318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.939318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.939318 (E_RNA) where: Base-Base interactions energy: -490.406 where: short stacking energy: -197.985 Base-Backbone interact. energy: -0.198 local terms energy: -225.335389 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -58.724 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: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -720.210599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.210599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.210599 (E_RNA) where: Base-Base interactions energy: -494.335 where: short stacking energy: -221.945 Base-Backbone interact. energy: -1.866 local terms energy: -224.008746 where: bonds (distance) C4'-P energy: -39.498 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -64.310 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: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -666.104611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.104611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.104611 (E_RNA) where: Base-Base interactions energy: -452.832 where: short stacking energy: -196.596 Base-Backbone interact. energy: -1.505 local terms energy: -211.767824 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -55.415 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: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -640.667077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.667077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.667077 (E_RNA) where: Base-Base interactions energy: -443.319 where: short stacking energy: -190.720 Base-Backbone interact. energy: -0.226 local terms energy: -197.122172 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -39.668 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -57.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -592.436781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.436781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.436781 (E_RNA) where: Base-Base interactions energy: -389.870 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.235 local terms energy: -202.332409 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -51.434 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: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -544.588039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.588039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.588039 (E_RNA) where: Base-Base interactions energy: -361.043 where: short stacking energy: -156.963 Base-Backbone interact. energy: -1.023 local terms energy: -182.522578 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -430.368620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.368620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.368620 (E_RNA) where: Base-Base interactions energy: -273.072 where: short stacking energy: -139.182 Base-Backbone interact. energy: 1.699 local terms energy: -158.994951 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -33.126 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -27.592 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: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -369.749673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.749673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.749673 (E_RNA) where: Base-Base interactions energy: -227.544 where: short stacking energy: -97.705 Base-Backbone interact. energy: -0.329 local terms energy: -141.877103 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -6.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -267.903707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.903707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.903707 (E_RNA) where: Base-Base interactions energy: -144.083 where: short stacking energy: -86.067 Base-Backbone interact. energy: 0.779 local terms energy: -124.599410 where: bonds (distance) C4'-P energy: -33.015 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -37.136 flat angles P-C4'-P energy: -24.046 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: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -281.318573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.318573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.318573 (E_RNA) where: Base-Base interactions energy: -144.305 where: short stacking energy: -91.611 Base-Backbone interact. energy: -0.428 local terms energy: -136.585688 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -15.919 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: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -720.973565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.973565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.973565 (E_RNA) where: Base-Base interactions energy: -492.321 where: short stacking energy: -213.485 Base-Backbone interact. energy: -1.874 local terms energy: -226.778762 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -68.535 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: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -692.160258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.160258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.160258 (E_RNA) where: Base-Base interactions energy: -481.945 where: short stacking energy: -203.859 Base-Backbone interact. energy: -0.136 local terms energy: -210.079674 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -38.421 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -56.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -640.984512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.984512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.984512 (E_RNA) where: Base-Base interactions energy: -425.519 where: short stacking energy: -187.790 Base-Backbone interact. energy: -0.611 local terms energy: -214.854899 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -55.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -636.897879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.897879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.897879 (E_RNA) where: Base-Base interactions energy: -439.423 where: short stacking energy: -193.575 Base-Backbone interact. energy: -0.991 local terms energy: -196.483418 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -52.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -582.912682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.912682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.912682 (E_RNA) where: Base-Base interactions energy: -388.830 where: short stacking energy: -172.773 Base-Backbone interact. energy: -0.558 local terms energy: -193.524503 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -46.047 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -541.735881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.735881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.735881 (E_RNA) where: Base-Base interactions energy: -368.638 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.513 local terms energy: -172.584958 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -415.923893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.923893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.923893 (E_RNA) where: Base-Base interactions energy: -242.977 where: short stacking energy: -119.834 Base-Backbone interact. energy: -1.068 local terms energy: -171.879194 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -23.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -457.098272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.098272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.098272 (E_RNA) where: Base-Base interactions energy: -295.510 where: short stacking energy: -143.722 Base-Backbone interact. energy: 1.165 local terms energy: -162.753914 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -273.762231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.762231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.762231 (E_RNA) where: Base-Base interactions energy: -145.735 where: short stacking energy: -60.989 Base-Backbone interact. energy: 0.309 local terms energy: -128.335944 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: 2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -263.553056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.553056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.553056 (E_RNA) where: Base-Base interactions energy: -141.203 where: short stacking energy: -95.102 Base-Backbone interact. energy: -0.660 local terms energy: -121.690220 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -8.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -729.607616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.607616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.607616 (E_RNA) where: Base-Base interactions energy: -512.592 where: short stacking energy: -224.401 Base-Backbone interact. energy: -0.349 local terms energy: -216.666665 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -64.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -686.527011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.527011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.527011 (E_RNA) where: Base-Base interactions energy: -474.947 where: short stacking energy: -204.629 Base-Backbone interact. energy: -0.241 local terms energy: -211.338835 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -58.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -656.794880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.794880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.794880 (E_RNA) where: Base-Base interactions energy: -455.079 where: short stacking energy: -208.299 Base-Backbone interact. energy: 1.028 local terms energy: -202.743468 where: bonds (distance) C4'-P energy: -34.025 bonds (distance) P-C4' energy: -38.874 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -58.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -645.337513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.337513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.337513 (E_RNA) where: Base-Base interactions energy: -438.217 where: short stacking energy: -196.073 Base-Backbone interact. energy: 1.934 local terms energy: -209.054367 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -55.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -595.580778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.580778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.580778 (E_RNA) where: Base-Base interactions energy: -391.972 where: short stacking energy: -171.792 Base-Backbone interact. energy: -0.715 local terms energy: -202.893849 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -529.160001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.160001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.160001 (E_RNA) where: Base-Base interactions energy: -357.849 where: short stacking energy: -147.537 Base-Backbone interact. energy: 2.911 local terms energy: -174.221789 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -379.321862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.321862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.321862 (E_RNA) where: Base-Base interactions energy: -219.275 where: short stacking energy: -110.909 Base-Backbone interact. energy: 0.794 local terms energy: -160.841582 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -441.187914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.187914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.187914 (E_RNA) where: Base-Base interactions energy: -282.265 where: short stacking energy: -124.256 Base-Backbone interact. energy: 1.770 local terms energy: -160.693365 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -39.467 flat angles P-C4'-P energy: -20.177 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: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -300.090623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.090623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.090623 (E_RNA) where: Base-Base interactions energy: -158.257 where: short stacking energy: -90.774 Base-Backbone interact. energy: -0.137 local terms energy: -141.696278 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -24.795 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: 201 Temperature: 1.350000 Total energy: -259.303323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.303323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.303323 (E_RNA) where: Base-Base interactions energy: -136.181 where: short stacking energy: -71.487 Base-Backbone interact. energy: -0.222 local terms energy: -122.899473 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -4.962 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: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -714.628658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.628658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.628658 (E_RNA) where: Base-Base interactions energy: -488.685 where: short stacking energy: -216.566 Base-Backbone interact. energy: -2.229 local terms energy: -223.714112 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -65.365 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: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -699.750987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.750987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.750987 (E_RNA) where: Base-Base interactions energy: -471.365 where: short stacking energy: -213.360 Base-Backbone interact. energy: -0.384 local terms energy: -228.001481 where: bonds (distance) C4'-P energy: -35.010 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -63.572 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: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -649.716989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.716989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.716989 (E_RNA) where: Base-Base interactions energy: -463.714 where: short stacking energy: -184.253 Base-Backbone interact. energy: 1.167 local terms energy: -187.169485 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -49.560 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: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -627.607485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.607485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.607485 (E_RNA) where: Base-Base interactions energy: -427.453 where: short stacking energy: -187.350 Base-Backbone interact. energy: -0.143 local terms energy: -200.011241 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -574.911651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.911651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.911651 (E_RNA) where: Base-Base interactions energy: -389.748 where: short stacking energy: -165.570 Base-Backbone interact. energy: -1.320 local terms energy: -183.842986 where: bonds (distance) C4'-P energy: -34.643 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -580.111642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.111642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.111642 (E_RNA) where: Base-Base interactions energy: -390.146 where: short stacking energy: -185.593 Base-Backbone interact. energy: -0.893 local terms energy: -189.072737 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -431.834607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.834607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.834607 (E_RNA) where: Base-Base interactions energy: -265.207 where: short stacking energy: -123.702 Base-Backbone interact. energy: -0.663 local terms energy: -165.964707 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -22.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -333.005330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.005330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.005330 (E_RNA) where: Base-Base interactions energy: -186.750 where: short stacking energy: -91.188 Base-Backbone interact. energy: -0.762 local terms energy: -145.492591 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -42.428 flat angles C4'-P-C4' energy: -40.739 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -289.205103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.205103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.205103 (E_RNA) where: Base-Base interactions energy: -147.702 where: short stacking energy: -78.517 Base-Backbone interact. energy: -1.465 local terms energy: -140.038116 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -13.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -247.126795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.126795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.126795 (E_RNA) where: Base-Base interactions energy: -124.346 where: short stacking energy: -65.728 Base-Backbone interact. energy: -0.460 local terms energy: -122.320740 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -9.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -716.945936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.945936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.945936 (E_RNA) where: Base-Base interactions energy: -483.926 where: short stacking energy: -215.083 Base-Backbone interact. energy: -1.479 local terms energy: -231.541364 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -47.129 flat angles P-C4'-P energy: -34.192 tors. eta vs tors. theta energy: -67.325 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: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -712.911037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.911037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.911037 (E_RNA) where: Base-Base interactions energy: -502.796 where: short stacking energy: -209.238 Base-Backbone interact. energy: -2.359 local terms energy: -207.755904 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -40.169 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -59.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -657.577288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.577288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.577288 (E_RNA) where: Base-Base interactions energy: -441.073 where: short stacking energy: -200.267 Base-Backbone interact. energy: -0.294 local terms energy: -216.210565 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -56.596 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: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -621.944317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.944317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.944317 (E_RNA) where: Base-Base interactions energy: -418.552 where: short stacking energy: -180.197 Base-Backbone interact. energy: -0.699 local terms energy: -202.693217 where: bonds (distance) C4'-P energy: -37.771 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -53.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -550.746825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.746825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.746825 (E_RNA) where: Base-Base interactions energy: -375.498 where: short stacking energy: -170.898 Base-Backbone interact. energy: 0.579 local terms energy: -175.827757 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -563.197342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.197342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.197342 (E_RNA) where: Base-Base interactions energy: -373.934 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.207 local terms energy: -189.056736 where: bonds (distance) C4'-P energy: -37.354 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -433.544660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.544660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.544660 (E_RNA) where: Base-Base interactions energy: -268.551 where: short stacking energy: -137.953 Base-Backbone interact. energy: 1.456 local terms energy: -166.450114 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -28.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -326.124879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.124879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.124879 (E_RNA) where: Base-Base interactions energy: -177.719 where: short stacking energy: -93.462 Base-Backbone interact. energy: 1.082 local terms energy: -149.488030 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -17.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -282.328092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.328092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.328092 (E_RNA) where: Base-Base interactions energy: -142.615 where: short stacking energy: -76.340 Base-Backbone interact. energy: 0.927 local terms energy: -140.640290 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -12.030 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: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -257.482833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.482833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.482833 (E_RNA) where: Base-Base interactions energy: -122.768 where: short stacking energy: -65.721 Base-Backbone interact. energy: 0.915 local terms energy: -135.630588 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -34.934 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -4.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -718.206044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.206044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.206044 (E_RNA) where: Base-Base interactions energy: -493.288 where: short stacking energy: -211.253 Base-Backbone interact. energy: -1.007 local terms energy: -223.911251 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -61.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -686.652803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.652803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.652803 (E_RNA) where: Base-Base interactions energy: -483.436 where: short stacking energy: -201.358 Base-Backbone interact. energy: -0.057 local terms energy: -203.160265 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -53.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -620.733743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.733743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.733743 (E_RNA) where: Base-Base interactions energy: -413.165 where: short stacking energy: -194.109 Base-Backbone interact. energy: -0.793 local terms energy: -206.775889 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -57.934 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: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -645.875328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.875328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.875328 (E_RNA) where: Base-Base interactions energy: -441.801 where: short stacking energy: -191.284 Base-Backbone interact. energy: -0.580 local terms energy: -203.494430 where: bonds (distance) C4'-P energy: -33.724 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -55.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -573.244362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.244362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.244362 (E_RNA) where: Base-Base interactions energy: -375.539 where: short stacking energy: -187.179 Base-Backbone interact. energy: -0.147 local terms energy: -197.558104 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -37.335 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -49.879 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: 204 Temperature: 1.150000 Total energy: -513.056834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.056834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.056834 (E_RNA) where: Base-Base interactions energy: -346.080 where: short stacking energy: -147.926 Base-Backbone interact. energy: -0.999 local terms energy: -165.978012 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -25.850 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: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -438.543049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.543049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.543049 (E_RNA) where: Base-Base interactions energy: -266.568 where: short stacking energy: -132.446 Base-Backbone interact. energy: 1.198 local terms energy: -173.173184 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -29.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -359.848425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.848425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.848425 (E_RNA) where: Base-Base interactions energy: -204.925 where: short stacking energy: -101.037 Base-Backbone interact. energy: -1.423 local terms energy: -153.500410 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -17.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -292.119817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.119817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.119817 (E_RNA) where: Base-Base interactions energy: -163.269 where: short stacking energy: -77.896 Base-Backbone interact. energy: -0.765 local terms energy: -128.085186 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -14.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -261.336727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.336727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.336727 (E_RNA) where: Base-Base interactions energy: -144.060 where: short stacking energy: -66.311 Base-Backbone interact. energy: -0.903 local terms energy: -116.374409 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -3.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -723.361120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.361120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.361120 (E_RNA) where: Base-Base interactions energy: -509.211 where: short stacking energy: -215.643 Base-Backbone interact. energy: -2.295 local terms energy: -211.854661 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -66.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -682.391791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.391791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.391791 (E_RNA) where: Base-Base interactions energy: -470.645 where: short stacking energy: -211.862 Base-Backbone interact. energy: 0.466 local terms energy: -212.212890 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -65.627 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: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -633.956241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.956241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.956241 (E_RNA) where: Base-Base interactions energy: -430.711 where: short stacking energy: -189.285 Base-Backbone interact. energy: -1.137 local terms energy: -202.107824 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -55.571 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: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -631.370859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.370859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.370859 (E_RNA) where: Base-Base interactions energy: -432.315 where: short stacking energy: -187.570 Base-Backbone interact. energy: -0.807 local terms energy: -198.248802 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -53.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -576.594786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.594786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.594786 (E_RNA) where: Base-Base interactions energy: -385.210 where: short stacking energy: -177.995 Base-Backbone interact. energy: -0.227 local terms energy: -191.157925 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -527.481064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.481064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.481064 (E_RNA) where: Base-Base interactions energy: -345.777 where: short stacking energy: -154.390 Base-Backbone interact. energy: -1.232 local terms energy: -180.471996 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -434.955750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.955750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.955750 (E_RNA) where: Base-Base interactions energy: -264.081 where: short stacking energy: -118.824 Base-Backbone interact. energy: -0.366 local terms energy: -170.508893 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -28.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -403.370500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.370500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.370500 (E_RNA) where: Base-Base interactions energy: -248.230 where: short stacking energy: -127.939 Base-Backbone interact. energy: 0.172 local terms energy: -155.312416 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -31.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -320.116372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.116372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.116372 (E_RNA) where: Base-Base interactions energy: -176.597 where: short stacking energy: -97.965 Base-Backbone interact. energy: -0.270 local terms energy: -143.249598 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -13.342 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: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -278.772116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.772116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.772116 (E_RNA) where: Base-Base interactions energy: -147.964 where: short stacking energy: -76.988 Base-Backbone interact. energy: 0.557 local terms energy: -131.365239 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -10.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -738.437864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.437864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.437864 (E_RNA) where: Base-Base interactions energy: -513.564 where: short stacking energy: -217.369 Base-Backbone interact. energy: 0.121 local terms energy: -224.994294 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -69.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -683.880324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.880324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.880324 (E_RNA) where: Base-Base interactions energy: -477.938 where: short stacking energy: -211.604 Base-Backbone interact. energy: -0.359 local terms energy: -205.583690 where: bonds (distance) C4'-P energy: -36.424 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -54.612 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: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -672.265709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.265709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.265709 (E_RNA) where: Base-Base interactions energy: -456.343 where: short stacking energy: -194.720 Base-Backbone interact. energy: -1.139 local terms energy: -214.783425 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -55.063 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: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -627.713482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.713482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.713482 (E_RNA) where: Base-Base interactions energy: -422.121 where: short stacking energy: -198.054 Base-Backbone interact. energy: -0.986 local terms energy: -204.606926 where: bonds (distance) C4'-P energy: -35.859 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -53.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -598.958964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.958964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.958964 (E_RNA) where: Base-Base interactions energy: -405.875 where: short stacking energy: -193.515 Base-Backbone interact. energy: -0.252 local terms energy: -192.832329 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -30.068 tors. eta vs tors. theta energy: -54.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -539.789771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.789771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.789771 (E_RNA) where: Base-Base interactions energy: -351.129 where: short stacking energy: -166.072 Base-Backbone interact. energy: 0.320 local terms energy: -188.980933 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -27.984 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: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -444.409293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.409293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.409293 (E_RNA) where: Base-Base interactions energy: -279.653 where: short stacking energy: -130.510 Base-Backbone interact. energy: -1.139 local terms energy: -163.616504 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -362.792869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.792869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.792869 (E_RNA) where: Base-Base interactions energy: -221.223 where: short stacking energy: -125.645 Base-Backbone interact. energy: -0.203 local terms energy: -141.367066 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -20.874 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: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -333.246099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.246099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.246099 (E_RNA) where: Base-Base interactions energy: -182.278 where: short stacking energy: -96.340 Base-Backbone interact. energy: 0.159 local terms energy: -151.127336 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -38.393 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -18.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -285.909493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.909493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.909493 (E_RNA) where: Base-Base interactions energy: -141.417 where: short stacking energy: -80.025 Base-Backbone interact. energy: -0.666 local terms energy: -143.826682 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -11.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -734.828315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.828315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.828315 (E_RNA) where: Base-Base interactions energy: -502.801 where: short stacking energy: -201.630 Base-Backbone interact. energy: 0.976 local terms energy: -233.002993 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -61.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -683.004645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.004645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.004645 (E_RNA) where: Base-Base interactions energy: -462.587 where: short stacking energy: -201.143 Base-Backbone interact. energy: -0.391 local terms energy: -220.027171 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -61.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -662.666851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.666851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.666851 (E_RNA) where: Base-Base interactions energy: -453.389 where: short stacking energy: -198.658 Base-Backbone interact. energy: -0.802 local terms energy: -208.476106 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -59.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -608.410909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.410909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.410909 (E_RNA) where: Base-Base interactions energy: -414.458 where: short stacking energy: -181.023 Base-Backbone interact. energy: -0.524 local terms energy: -193.429160 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -54.026 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: 207 Temperature: 1.100000 Total energy: -575.784404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.784404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.784404 (E_RNA) where: Base-Base interactions energy: -383.185 where: short stacking energy: -176.131 Base-Backbone interact. energy: 0.453 local terms energy: -193.052462 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -56.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -537.458579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.458579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.458579 (E_RNA) where: Base-Base interactions energy: -355.079 where: short stacking energy: -157.362 Base-Backbone interact. energy: -1.382 local terms energy: -180.998254 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -432.017861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.017861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.017861 (E_RNA) where: Base-Base interactions energy: -273.120 where: short stacking energy: -118.916 Base-Backbone interact. energy: -1.451 local terms energy: -157.447461 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -384.636028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.636028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.636028 (E_RNA) where: Base-Base interactions energy: -234.553 where: short stacking energy: -119.725 Base-Backbone interact. energy: -0.613 local terms energy: -149.470342 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -22.139 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: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -291.381267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.381267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.381267 (E_RNA) where: Base-Base interactions energy: -156.052 where: short stacking energy: -92.055 Base-Backbone interact. energy: -0.490 local terms energy: -134.839641 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -36.584 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -14.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -256.870648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.870648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.870648 (E_RNA) where: Base-Base interactions energy: -135.157 where: short stacking energy: -64.000 Base-Backbone interact. energy: 0.075 local terms energy: -121.788101 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: 2.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -739.057982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.057982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.057982 (E_RNA) where: Base-Base interactions energy: -520.379 where: short stacking energy: -222.470 Base-Backbone interact. energy: -1.463 local terms energy: -217.215614 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -30.763 tors. eta vs tors. theta energy: -68.711 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: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -660.613678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.613678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.613678 (E_RNA) where: Base-Base interactions energy: -447.484 where: short stacking energy: -191.322 Base-Backbone interact. energy: -2.033 local terms energy: -211.097040 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -55.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -649.525199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.525199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.525199 (E_RNA) where: Base-Base interactions energy: -447.099 where: short stacking energy: -201.170 Base-Backbone interact. energy: -1.345 local terms energy: -201.080808 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -54.950 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: 5 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -650.475061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.475061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.475061 (E_RNA) where: Base-Base interactions energy: -447.196 where: short stacking energy: -193.040 Base-Backbone interact. energy: -0.432 local terms energy: -202.846395 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -59.391 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: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -533.633971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.633971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.633971 (E_RNA) where: Base-Base interactions energy: -356.715 where: short stacking energy: -171.939 Base-Backbone interact. energy: -2.050 local terms energy: -174.869455 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -38.243 flat angles P-C4'-P energy: -28.855 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -575.925659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.925659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.925659 (E_RNA) where: Base-Base interactions energy: -369.188 where: short stacking energy: -184.634 Base-Backbone interact. energy: -0.141 local terms energy: -206.596904 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -50.668 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: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -428.502576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.502576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.502576 (E_RNA) where: Base-Base interactions energy: -265.092 where: short stacking energy: -133.771 Base-Backbone interact. energy: -0.949 local terms energy: -162.461823 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -39.288 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -383.477498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.477498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.477498 (E_RNA) where: Base-Base interactions energy: -235.310 where: short stacking energy: -113.720 Base-Backbone interact. energy: -1.075 local terms energy: -147.092903 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -19.881 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: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -302.427759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.427759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.427759 (E_RNA) where: Base-Base interactions energy: -175.021 where: short stacking energy: -89.376 Base-Backbone interact. energy: -0.930 local terms energy: -126.476692 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -7.161 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: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -272.089234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.089234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.089234 (E_RNA) where: Base-Base interactions energy: -150.602 where: short stacking energy: -78.388 Base-Backbone interact. energy: 1.130 local terms energy: -122.617399 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -5.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -742.743305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.743305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.743305 (E_RNA) where: Base-Base interactions energy: -509.869 where: short stacking energy: -208.540 Base-Backbone interact. energy: -0.268 local terms energy: -232.606273 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -66.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -654.150778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.150778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.150778 (E_RNA) where: Base-Base interactions energy: -445.676 where: short stacking energy: -185.906 Base-Backbone interact. energy: 0.126 local terms energy: -208.600865 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -39.117 flat angles C4'-P-C4' energy: -47.800 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -660.924120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.924120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.924120 (E_RNA) where: Base-Base interactions energy: -452.396 where: short stacking energy: -189.193 Base-Backbone interact. energy: 1.196 local terms energy: -209.724165 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -55.327 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: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -641.109959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.109959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.109959 (E_RNA) where: Base-Base interactions energy: -441.499 where: short stacking energy: -195.151 Base-Backbone interact. energy: -1.335 local terms energy: -198.276059 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -55.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -530.123682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.123682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.123682 (E_RNA) where: Base-Base interactions energy: -354.713 where: short stacking energy: -167.122 Base-Backbone interact. energy: 5.835 local terms energy: -181.245416 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -577.803003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.803003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.803003 (E_RNA) where: Base-Base interactions energy: -381.023 where: short stacking energy: -173.498 Base-Backbone interact. energy: -0.160 local terms energy: -196.620219 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -50.012 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: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -406.800961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.800961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.800961 (E_RNA) where: Base-Base interactions energy: -258.669 where: short stacking energy: -137.406 Base-Backbone interact. energy: 3.413 local terms energy: -151.544816 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -21.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -374.019523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.019523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.019523 (E_RNA) where: Base-Base interactions energy: -219.407 where: short stacking energy: -122.305 Base-Backbone interact. energy: 0.336 local terms energy: -154.948812 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -23.932 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: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -304.305194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.305194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.305194 (E_RNA) where: Base-Base interactions energy: -166.700 where: short stacking energy: -82.221 Base-Backbone interact. energy: 1.173 local terms energy: -138.778308 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -14.765 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: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -266.650620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.650620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.650620 (E_RNA) where: Base-Base interactions energy: -138.102 where: short stacking energy: -86.817 Base-Backbone interact. energy: -0.321 local terms energy: -128.227622 where: bonds (distance) C4'-P energy: -30.478 bonds (distance) P-C4' energy: -38.128 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -10.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -732.354554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.354554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.354554 (E_RNA) where: Base-Base interactions energy: -499.625 where: short stacking energy: -210.143 Base-Backbone interact. energy: -1.790 local terms energy: -230.939916 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -69.253 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: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -666.022342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.022342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.022342 (E_RNA) where: Base-Base interactions energy: -446.668 where: short stacking energy: -188.963 Base-Backbone interact. energy: -2.896 local terms energy: -216.457794 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -47.328 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -662.284487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.284487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.284487 (E_RNA) where: Base-Base interactions energy: -458.910 where: short stacking energy: -184.700 Base-Backbone interact. energy: -1.839 local terms energy: -201.534864 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -40.387 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -55.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -627.282990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.282990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.282990 (E_RNA) where: Base-Base interactions energy: -425.990 where: short stacking energy: -192.107 Base-Backbone interact. energy: -0.952 local terms energy: -200.340365 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -53.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -540.168936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.168936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.168936 (E_RNA) where: Base-Base interactions energy: -366.586 where: short stacking energy: -157.049 Base-Backbone interact. energy: 0.831 local terms energy: -174.414564 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -496.224351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.224351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.224351 (E_RNA) where: Base-Base interactions energy: -336.616 where: short stacking energy: -141.093 Base-Backbone interact. energy: -0.519 local terms energy: -159.089927 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -34.603 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -27.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -420.497900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.497900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.497900 (E_RNA) where: Base-Base interactions energy: -248.914 where: short stacking energy: -123.111 Base-Backbone interact. energy: -0.526 local terms energy: -171.057823 where: bonds (distance) C4'-P energy: -38.709 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -350.189545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.189545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.189545 (E_RNA) where: Base-Base interactions energy: -219.181 where: short stacking energy: -110.759 Base-Backbone interact. energy: 1.116 local terms energy: -132.124766 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -14.099 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: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -399.323848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.323848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.323848 (E_RNA) where: Base-Base interactions energy: -250.267 where: short stacking energy: -111.366 Base-Backbone interact. energy: -0.599 local terms energy: -148.457196 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -30.271 tors. eta vs tors. theta energy: -19.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -285.526038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.526038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.526038 (E_RNA) where: Base-Base interactions energy: -172.618 where: short stacking energy: -89.135 Base-Backbone interact. energy: 0.688 local terms energy: -113.596058 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -2.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -725.314380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.314380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.314380 (E_RNA) where: Base-Base interactions energy: -500.912 where: short stacking energy: -204.835 Base-Backbone interact. energy: -2.633 local terms energy: -221.769311 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -65.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -666.589223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.589223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.589223 (E_RNA) where: Base-Base interactions energy: -462.829 where: short stacking energy: -187.071 Base-Backbone interact. energy: -0.332 local terms energy: -203.427411 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -54.884 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: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -659.661124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.661124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.661124 (E_RNA) where: Base-Base interactions energy: -439.025 where: short stacking energy: -201.499 Base-Backbone interact. energy: -1.929 local terms energy: -218.707145 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -54.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -614.872064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.872064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.872064 (E_RNA) where: Base-Base interactions energy: -423.335 where: short stacking energy: -183.068 Base-Backbone interact. energy: -0.122 local terms energy: -191.414601 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -54.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -550.002732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.002732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.002732 (E_RNA) where: Base-Base interactions energy: -358.929 where: short stacking energy: -158.603 Base-Backbone interact. energy: -0.328 local terms energy: -190.745028 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -44.828 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: 9 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -505.589950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.589950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.589950 (E_RNA) where: Base-Base interactions energy: -336.701 where: short stacking energy: -142.329 Base-Backbone interact. energy: 1.189 local terms energy: -170.078391 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -31.580 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: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -439.163279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.163279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.163279 (E_RNA) where: Base-Base interactions energy: -273.692 where: short stacking energy: -139.202 Base-Backbone interact. energy: -0.070 local terms energy: -165.400451 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -23.588 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: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -377.227368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.227368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.227368 (E_RNA) where: Base-Base interactions energy: -235.840 where: short stacking energy: -111.996 Base-Backbone interact. energy: -1.031 local terms energy: -140.355935 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -356.822973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.822973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.822973 (E_RNA) where: Base-Base interactions energy: -220.517 where: short stacking energy: -114.976 Base-Backbone interact. energy: -0.532 local terms energy: -135.773490 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -25.113 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: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -306.606616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.606616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.606616 (E_RNA) where: Base-Base interactions energy: -171.890 where: short stacking energy: -71.078 Base-Backbone interact. energy: -2.587 local terms energy: -132.129385 where: bonds (distance) C4'-P energy: -35.179 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -3.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -720.329817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.329817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.329817 (E_RNA) where: Base-Base interactions energy: -501.801 where: short stacking energy: -205.758 Base-Backbone interact. energy: -0.160 local terms energy: -218.368424 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -37.654 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -64.930 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: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -666.687388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.687388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.687388 (E_RNA) where: Base-Base interactions energy: -458.301 where: short stacking energy: -197.567 Base-Backbone interact. energy: -2.188 local terms energy: -206.198282 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -53.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -632.638799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.638799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.638799 (E_RNA) where: Base-Base interactions energy: -435.221 where: short stacking energy: -193.301 Base-Backbone interact. energy: -0.359 local terms energy: -197.059220 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -53.235 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: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -622.558839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.558839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.558839 (E_RNA) where: Base-Base interactions energy: -427.752 where: short stacking energy: -190.256 Base-Backbone interact. energy: -2.583 local terms energy: -192.224134 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -525.616775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.616775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.616775 (E_RNA) where: Base-Base interactions energy: -362.444 where: short stacking energy: -156.327 Base-Backbone interact. energy: -0.392 local terms energy: -162.780948 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -543.631852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.631852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.631852 (E_RNA) where: Base-Base interactions energy: -350.316 where: short stacking energy: -156.316 Base-Backbone interact. energy: 1.274 local terms energy: -194.590164 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -43.683 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: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -429.663075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.663075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.663075 (E_RNA) where: Base-Base interactions energy: -276.206 where: short stacking energy: -117.295 Base-Backbone interact. energy: -0.432 local terms energy: -153.025238 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -39.208 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -19.918 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: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -425.990864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.990864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.990864 (E_RNA) where: Base-Base interactions energy: -290.397 where: short stacking energy: -140.990 Base-Backbone interact. energy: -0.819 local terms energy: -134.774686 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -351.669426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.669426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.669426 (E_RNA) where: Base-Base interactions energy: -219.306 where: short stacking energy: -107.949 Base-Backbone interact. energy: 0.085 local terms energy: -132.447956 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -37.358 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -26.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -245.960950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.960950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.960950 (E_RNA) where: Base-Base interactions energy: -131.772 where: short stacking energy: -70.790 Base-Backbone interact. energy: -1.028 local terms energy: -113.161343 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -35.512 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: 5.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -722.012656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.012656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.012656 (E_RNA) where: Base-Base interactions energy: -499.043 where: short stacking energy: -205.182 Base-Backbone interact. energy: -1.178 local terms energy: -221.791475 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -49.975 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -57.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -675.415302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.415302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.415302 (E_RNA) where: Base-Base interactions energy: -441.759 where: short stacking energy: -202.373 Base-Backbone interact. energy: -1.437 local terms energy: -232.218771 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -60.331 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: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -630.813073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.813073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.813073 (E_RNA) where: Base-Base interactions energy: -426.698 where: short stacking energy: -191.132 Base-Backbone interact. energy: -0.483 local terms energy: -203.631969 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -57.054 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: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -641.225105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.225105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.225105 (E_RNA) where: Base-Base interactions energy: -440.757 where: short stacking energy: -195.723 Base-Backbone interact. energy: -1.035 local terms energy: -199.432948 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -39.420 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -536.826705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.826705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.826705 (E_RNA) where: Base-Base interactions energy: -355.035 where: short stacking energy: -158.550 Base-Backbone interact. energy: -1.024 local terms energy: -180.768144 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -37.266 flat angles C4'-P-C4' energy: -40.241 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -592.489315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.489315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.489315 (E_RNA) where: Base-Base interactions energy: -407.143 where: short stacking energy: -170.080 Base-Backbone interact. energy: -0.315 local terms energy: -185.031350 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -39.371 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -479.837630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.837630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.837630 (E_RNA) where: Base-Base interactions energy: -321.528 where: short stacking energy: -142.328 Base-Backbone interact. energy: -1.940 local terms energy: -156.369550 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -25.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -383.400218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.400218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.400218 (E_RNA) where: Base-Base interactions energy: -227.745 where: short stacking energy: -121.593 Base-Backbone interact. energy: -2.367 local terms energy: -153.287973 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -25.548 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: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -389.539078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.539078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.539078 (E_RNA) where: Base-Base interactions energy: -243.820 where: short stacking energy: -110.271 Base-Backbone interact. energy: 0.580 local terms energy: -146.298663 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -245.815003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.815003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.815003 (E_RNA) where: Base-Base interactions energy: -111.605 where: short stacking energy: -67.993 Base-Backbone interact. energy: -0.059 local terms energy: -134.150586 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -19.895 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: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -724.776517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.776517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.776517 (E_RNA) where: Base-Base interactions energy: -500.158 where: short stacking energy: -206.340 Base-Backbone interact. energy: 0.090 local terms energy: -224.708666 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -62.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -662.189640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.189640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.189640 (E_RNA) where: Base-Base interactions energy: -453.513 where: short stacking energy: -196.566 Base-Backbone interact. energy: -1.207 local terms energy: -207.469972 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -658.264683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.264683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.264683 (E_RNA) where: Base-Base interactions energy: -465.423 where: short stacking energy: -199.585 Base-Backbone interact. energy: -1.046 local terms energy: -191.795281 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -55.497 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: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -628.714272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.714272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.714272 (E_RNA) where: Base-Base interactions energy: -413.420 where: short stacking energy: -176.948 Base-Backbone interact. energy: 0.124 local terms energy: -215.418624 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -566.178584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.178584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.178584 (E_RNA) where: Base-Base interactions energy: -371.400 where: short stacking energy: -177.024 Base-Backbone interact. energy: 1.977 local terms energy: -196.755085 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -27.593 tors. eta vs tors. theta energy: -54.983 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: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -502.518347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.518347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.518347 (E_RNA) where: Base-Base interactions energy: -326.687 where: short stacking energy: -142.562 Base-Backbone interact. energy: -1.325 local terms energy: -174.506191 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -43.947 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: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -507.413376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.413376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.413376 (E_RNA) where: Base-Base interactions energy: -342.589 where: short stacking energy: -154.488 Base-Backbone interact. energy: 0.041 local terms energy: -164.864791 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -19.150 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: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -374.676650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.676650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.676650 (E_RNA) where: Base-Base interactions energy: -230.397 where: short stacking energy: -107.952 Base-Backbone interact. energy: -2.170 local terms energy: -142.109177 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -20.402 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: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -358.730341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.730341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.730341 (E_RNA) where: Base-Base interactions energy: -211.799 where: short stacking energy: -97.536 Base-Backbone interact. energy: -1.842 local terms energy: -145.089369 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -20.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -244.220968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.220968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.220968 (E_RNA) where: Base-Base interactions energy: -134.121 where: short stacking energy: -70.320 Base-Backbone interact. energy: -0.371 local terms energy: -109.728699 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -36.066 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: 5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -748.075966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.075966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.075966 (E_RNA) where: Base-Base interactions energy: -515.017 where: short stacking energy: -221.352 Base-Backbone interact. energy: -0.984 local terms energy: -232.074863 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -49.616 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -70.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -681.559266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.559266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.559266 (E_RNA) where: Base-Base interactions energy: -474.673 where: short stacking energy: -192.128 Base-Backbone interact. energy: -1.914 local terms energy: -204.972392 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -49.713 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -57.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -645.152950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.152950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.152950 (E_RNA) where: Base-Base interactions energy: -447.181 where: short stacking energy: -189.202 Base-Backbone interact. energy: -0.266 local terms energy: -197.706707 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -52.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -577.720005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.720005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.720005 (E_RNA) where: Base-Base interactions energy: -392.225 where: short stacking energy: -173.892 Base-Backbone interact. energy: -0.418 local terms energy: -185.077227 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -42.520 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -613.350278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.350278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.350278 (E_RNA) where: Base-Base interactions energy: -405.834 where: short stacking energy: -165.252 Base-Backbone interact. energy: -0.667 local terms energy: -206.849213 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -46.266 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -49.558 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: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -561.457640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.457640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.457640 (E_RNA) where: Base-Base interactions energy: -386.309 where: short stacking energy: -159.156 Base-Backbone interact. energy: 2.110 local terms energy: -177.258786 where: bonds (distance) C4'-P energy: -35.026 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -40.057 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: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -508.991538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.991538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.991538 (E_RNA) where: Base-Base interactions energy: -328.662 where: short stacking energy: -138.635 Base-Backbone interact. energy: -0.198 local terms energy: -180.132177 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -394.261922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.261922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.261922 (E_RNA) where: Base-Base interactions energy: -237.022 where: short stacking energy: -127.792 Base-Backbone interact. energy: 1.596 local terms energy: -158.836427 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -370.535565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.535565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.535565 (E_RNA) where: Base-Base interactions energy: -224.300 where: short stacking energy: -108.065 Base-Backbone interact. energy: 2.307 local terms energy: -148.542021 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -281.140068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.140068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.140068 (E_RNA) where: Base-Base interactions energy: -152.049 where: short stacking energy: -79.443 Base-Backbone interact. energy: -0.624 local terms energy: -128.466908 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -38.314 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -4.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -746.208000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.208000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.208000 (E_RNA) where: Base-Base interactions energy: -517.688 where: short stacking energy: -229.313 Base-Backbone interact. energy: -0.377 local terms energy: -228.143226 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -31.198 tors. eta vs tors. theta energy: -62.790 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: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -680.487007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.487007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.487007 (E_RNA) where: Base-Base interactions energy: -464.358 where: short stacking energy: -206.740 Base-Backbone interact. energy: -0.384 local terms energy: -215.745636 where: bonds (distance) C4'-P energy: -42.600 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -57.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -670.468251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.468251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.468251 (E_RNA) where: Base-Base interactions energy: -463.804 where: short stacking energy: -197.602 Base-Backbone interact. energy: -0.390 local terms energy: -206.273474 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -48.604 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: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -603.853685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.853685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.853685 (E_RNA) where: Base-Base interactions energy: -399.674 where: short stacking energy: -194.076 Base-Backbone interact. energy: -0.019 local terms energy: -204.160787 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -55.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -612.266672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.266672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.266672 (E_RNA) where: Base-Base interactions energy: -417.547 where: short stacking energy: -183.020 Base-Backbone interact. energy: -0.326 local terms energy: -194.393121 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -53.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -535.003705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.003705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.003705 (E_RNA) where: Base-Base interactions energy: -355.258 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.728 local terms energy: -179.017445 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -44.616 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -491.309505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.309505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.309505 (E_RNA) where: Base-Base interactions energy: -327.151 where: short stacking energy: -138.251 Base-Backbone interact. energy: 0.537 local terms energy: -164.695841 where: bonds (distance) C4'-P energy: -33.423 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -31.542 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: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -372.993603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.993603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.993603 (E_RNA) where: Base-Base interactions energy: -217.593 where: short stacking energy: -117.259 Base-Backbone interact. energy: -0.852 local terms energy: -154.548730 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -374.790593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.790593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.790593 (E_RNA) where: Base-Base interactions energy: -246.997 where: short stacking energy: -97.565 Base-Backbone interact. energy: 3.067 local terms energy: -130.859877 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -38.850 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: 0.389 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: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -266.254642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.254642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.254642 (E_RNA) where: Base-Base interactions energy: -126.279 where: short stacking energy: -68.978 Base-Backbone interact. energy: -1.417 local terms energy: -138.557979 where: bonds (distance) C4'-P energy: -39.643 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -38.734 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -2.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -749.214975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.214975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.214975 (E_RNA) where: Base-Base interactions energy: -510.055 where: short stacking energy: -224.155 Base-Backbone interact. energy: -3.074 local terms energy: -236.086202 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -69.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -669.614995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.614995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.614995 (E_RNA) where: Base-Base interactions energy: -468.977 where: short stacking energy: -195.507 Base-Backbone interact. energy: -1.543 local terms energy: -199.094987 where: bonds (distance) C4'-P energy: -39.383 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -40.559 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -653.512974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.512974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.512974 (E_RNA) where: Base-Base interactions energy: -454.727 where: short stacking energy: -187.681 Base-Backbone interact. energy: -1.027 local terms energy: -197.758263 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -52.989 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: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -594.175931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.175931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.175931 (E_RNA) where: Base-Base interactions energy: -398.622 where: short stacking energy: -189.437 Base-Backbone interact. energy: -0.047 local terms energy: -195.506669 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -57.070 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: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -591.425948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.425948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.425948 (E_RNA) where: Base-Base interactions energy: -396.280 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.948 local terms energy: -194.197944 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -36.601 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -52.719 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: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -539.186843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.186843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.186843 (E_RNA) where: Base-Base interactions energy: -361.026 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.948 local terms energy: -177.211943 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -42.319 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: 217 Temperature: 1.200000 Total energy: -473.849922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.849922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.849922 (E_RNA) where: Base-Base interactions energy: -309.538 where: short stacking energy: -130.455 Base-Backbone interact. energy: -0.982 local terms energy: -163.329266 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -40.807 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: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -469.181903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.181903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.181903 (E_RNA) where: Base-Base interactions energy: -313.635 where: short stacking energy: -133.529 Base-Backbone interact. energy: -1.630 local terms energy: -153.916423 where: bonds (distance) C4'-P energy: -35.243 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -24.554 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: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -361.058657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.058657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.058657 (E_RNA) where: Base-Base interactions energy: -203.655 where: short stacking energy: -104.573 Base-Backbone interact. energy: 1.931 local terms energy: -159.334016 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -18.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -268.606491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.606491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.606491 (E_RNA) where: Base-Base interactions energy: -139.222 where: short stacking energy: -70.526 Base-Backbone interact. energy: -1.321 local terms energy: -128.064076 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -6.376 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: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -746.710660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.710660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.710660 (E_RNA) where: Base-Base interactions energy: -511.671 where: short stacking energy: -225.565 Base-Backbone interact. energy: -1.855 local terms energy: -233.184837 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -64.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -672.790931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.790931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.790931 (E_RNA) where: Base-Base interactions energy: -467.727 where: short stacking energy: -197.988 Base-Backbone interact. energy: -0.330 local terms energy: -204.733141 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -36.364 flat angles C4'-P-C4' energy: -39.308 flat angles P-C4'-P energy: -36.849 tors. eta vs tors. theta energy: -51.759 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: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -650.605741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.605741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.605741 (E_RNA) where: Base-Base interactions energy: -448.864 where: short stacking energy: -192.785 Base-Backbone interact. energy: -0.999 local terms energy: -200.743545 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -53.181 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: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -601.239176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.239176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.239176 (E_RNA) where: Base-Base interactions energy: -381.496 where: short stacking energy: -187.156 Base-Backbone interact. energy: -0.678 local terms energy: -219.065293 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -56.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -577.338250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.338250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.338250 (E_RNA) where: Base-Base interactions energy: -404.732 where: short stacking energy: -174.126 Base-Backbone interact. energy: 1.164 local terms energy: -173.770216 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -559.339821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.339821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.339821 (E_RNA) where: Base-Base interactions energy: -373.264 where: short stacking energy: -163.016 Base-Backbone interact. energy: -0.670 local terms energy: -185.405745 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -38.983 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -46.091 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: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -486.898772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.898772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.898772 (E_RNA) where: Base-Base interactions energy: -344.460 where: short stacking energy: -135.913 Base-Backbone interact. energy: 1.236 local terms energy: -143.674316 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -21.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -442.215203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.215203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.215203 (E_RNA) where: Base-Base interactions energy: -271.735 where: short stacking energy: -115.891 Base-Backbone interact. energy: -0.429 local terms energy: -170.051772 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -38.815 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -353.172197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.172197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.172197 (E_RNA) where: Base-Base interactions energy: -217.368 where: short stacking energy: -94.976 Base-Backbone interact. energy: -0.751 local terms energy: -135.053091 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -7.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -244.683765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.683765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.683765 (E_RNA) where: Base-Base interactions energy: -117.828 where: short stacking energy: -75.898 Base-Backbone interact. energy: 2.182 local terms energy: -129.037211 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -6.326 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: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -761.091745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.091745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.091745 (E_RNA) where: Base-Base interactions energy: -517.905 where: short stacking energy: -223.250 Base-Backbone interact. energy: -2.650 local terms energy: -240.536091 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -70.064 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: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -675.627485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.627485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.627485 (E_RNA) where: Base-Base interactions energy: -467.335 where: short stacking energy: -210.407 Base-Backbone interact. energy: -1.178 local terms energy: -207.114212 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -54.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -655.408232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.408232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.408232 (E_RNA) where: Base-Base interactions energy: -467.548 where: short stacking energy: -191.964 Base-Backbone interact. energy: -2.017 local terms energy: -185.843128 where: bonds (distance) C4'-P energy: -34.289 bonds (distance) P-C4' energy: -38.400 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -609.355852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.355852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.355852 (E_RNA) where: Base-Base interactions energy: -416.338 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.723 local terms energy: -192.294502 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -44.589 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: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -598.472487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.472487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.472487 (E_RNA) where: Base-Base interactions energy: -408.572 where: short stacking energy: -175.188 Base-Backbone interact. energy: -0.814 local terms energy: -189.085807 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -38.348 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -51.472 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: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -556.912337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.912337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.912337 (E_RNA) where: Base-Base interactions energy: -371.795 where: short stacking energy: -166.637 Base-Backbone interact. energy: -1.301 local terms energy: -183.816387 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -487.943736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.943736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.943736 (E_RNA) where: Base-Base interactions energy: -313.280 where: short stacking energy: -137.114 Base-Backbone interact. energy: -0.652 local terms energy: -174.011525 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -26.689 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: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -440.046641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.046641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.046641 (E_RNA) where: Base-Base interactions energy: -295.240 where: short stacking energy: -124.073 Base-Backbone interact. energy: 0.834 local terms energy: -145.640202 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -30.553 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: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -331.994926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.994926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.994926 (E_RNA) where: Base-Base interactions energy: -203.149 where: short stacking energy: -94.968 Base-Backbone interact. energy: -0.691 local terms energy: -128.154839 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -18.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -217.550735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.550735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.550735 (E_RNA) where: Base-Base interactions energy: -92.504 where: short stacking energy: -55.928 Base-Backbone interact. energy: 0.500 local terms energy: -125.547047 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: 3.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -743.164059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.164059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.164059 (E_RNA) where: Base-Base interactions energy: -508.680 where: short stacking energy: -211.434 Base-Backbone interact. energy: -2.265 local terms energy: -232.219374 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -66.721 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: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -674.820009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.820009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.820009 (E_RNA) where: Base-Base interactions energy: -446.246 where: short stacking energy: -192.707 Base-Backbone interact. energy: -0.531 local terms energy: -228.042920 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -62.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -636.944569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.944569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.944569 (E_RNA) where: Base-Base interactions energy: -443.535 where: short stacking energy: -187.090 Base-Backbone interact. energy: -0.752 local terms energy: -192.657782 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -49.677 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: 220 Temperature: 1.050000 Total energy: -629.436980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.436980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.436980 (E_RNA) where: Base-Base interactions energy: -430.384 where: short stacking energy: -200.515 Base-Backbone interact. energy: 1.709 local terms energy: -200.761940 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -45.665 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -55.586 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: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -591.710976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.710976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.710976 (E_RNA) where: Base-Base interactions energy: -400.536 where: short stacking energy: -183.472 Base-Backbone interact. energy: -0.506 local terms energy: -190.669568 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -551.324352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.324352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.324352 (E_RNA) where: Base-Base interactions energy: -377.047 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.696 local terms energy: -173.581379 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -29.627 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -470.906020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.906020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.906020 (E_RNA) where: Base-Base interactions energy: -302.368 where: short stacking energy: -132.916 Base-Backbone interact. energy: -1.361 local terms energy: -167.177111 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -448.348900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.348900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.348900 (E_RNA) where: Base-Base interactions energy: -283.812 where: short stacking energy: -127.278 Base-Backbone interact. energy: -0.976 local terms energy: -163.561453 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -30.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -316.381159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.381159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.381159 (E_RNA) where: Base-Base interactions energy: -181.457 where: short stacking energy: -92.260 Base-Backbone interact. energy: -0.564 local terms energy: -134.360826 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -4.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -187.242103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.242103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.242103 (E_RNA) where: Base-Base interactions energy: -69.276 where: short stacking energy: -55.469 Base-Backbone interact. energy: -0.249 local terms energy: -117.717663 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: 4.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -741.984984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.984984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.984984 (E_RNA) where: Base-Base interactions energy: -507.555 where: short stacking energy: -217.473 Base-Backbone interact. energy: -0.838 local terms energy: -233.592297 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -40.312 flat angles C4'-P-C4' energy: -52.381 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -67.741 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: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -674.297727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.297727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.297727 (E_RNA) where: Base-Base interactions energy: -468.965 where: short stacking energy: -191.978 Base-Backbone interact. energy: -0.995 local terms energy: -204.337558 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -46.850 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -659.178860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.178860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.178860 (E_RNA) where: Base-Base interactions energy: -458.933 where: short stacking energy: -188.443 Base-Backbone interact. energy: 0.296 local terms energy: -200.541648 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -49.677 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -45.506 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: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -602.888710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.888710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.888710 (E_RNA) where: Base-Base interactions energy: -415.425 where: short stacking energy: -174.529 Base-Backbone interact. energy: 1.641 local terms energy: -189.105020 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -49.426 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: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -585.676002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.676002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.676002 (E_RNA) where: Base-Base interactions energy: -400.064 where: short stacking energy: -170.344 Base-Backbone interact. energy: -1.036 local terms energy: -184.576577 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -36.894 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -561.808135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.808135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.808135 (E_RNA) where: Base-Base interactions energy: -394.345 where: short stacking energy: -165.471 Base-Backbone interact. energy: 3.513 local terms energy: -170.976000 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -37.392 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -36.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -468.267482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.267482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.267482 (E_RNA) where: Base-Base interactions energy: -288.865 where: short stacking energy: -128.751 Base-Backbone interact. energy: -1.637 local terms energy: -177.765643 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -425.489402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.489402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.489402 (E_RNA) where: Base-Base interactions energy: -262.186 where: short stacking energy: -107.897 Base-Backbone interact. energy: 1.147 local terms energy: -164.450735 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -38.115 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -18.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -333.181554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.181554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.181554 (E_RNA) where: Base-Base interactions energy: -197.255 where: short stacking energy: -89.680 Base-Backbone interact. energy: 3.261 local terms energy: -139.187406 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -38.385 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -11.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -192.943840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.943840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.943840 (E_RNA) where: Base-Base interactions energy: -78.395 where: short stacking energy: -63.220 Base-Backbone interact. energy: -0.719 local terms energy: -113.829203 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -737.415238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.415238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.415238 (E_RNA) where: Base-Base interactions energy: -503.555 where: short stacking energy: -212.676 Base-Backbone interact. energy: -0.695 local terms energy: -233.165266 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -68.539 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: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -670.784576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.784576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.784576 (E_RNA) where: Base-Base interactions energy: -477.789 where: short stacking energy: -190.412 Base-Backbone interact. energy: -0.892 local terms energy: -192.103319 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -48.698 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: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -656.346529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.346529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.346529 (E_RNA) where: Base-Base interactions energy: -448.557 where: short stacking energy: -191.394 Base-Backbone interact. energy: -0.775 local terms energy: -207.015240 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -54.656 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: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -623.472223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.472223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.472223 (E_RNA) where: Base-Base interactions energy: -416.199 where: short stacking energy: -189.505 Base-Backbone interact. energy: 0.788 local terms energy: -208.061807 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -52.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -576.401090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.401090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.401090 (E_RNA) where: Base-Base interactions energy: -389.521 where: short stacking energy: -167.458 Base-Backbone interact. energy: 0.910 local terms energy: -187.790812 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -37.837 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -587.004732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.004732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.004732 (E_RNA) where: Base-Base interactions energy: -387.796 where: short stacking energy: -185.112 Base-Backbone interact. energy: -1.429 local terms energy: -197.779808 where: bonds (distance) C4'-P energy: -36.372 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -437.681647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.681647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.681647 (E_RNA) where: Base-Base interactions energy: -281.291 where: short stacking energy: -137.696 Base-Backbone interact. energy: -0.709 local terms energy: -155.681603 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -24.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -462.943447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.943447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.943447 (E_RNA) where: Base-Base interactions energy: -287.680 where: short stacking energy: -125.989 Base-Backbone interact. energy: -0.528 local terms energy: -174.734737 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -330.338909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.338909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.338909 (E_RNA) where: Base-Base interactions energy: -205.381 where: short stacking energy: -109.191 Base-Backbone interact. energy: 0.886 local terms energy: -125.843801 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -34.679 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -6.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -208.774465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.774465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.774465 (E_RNA) where: Base-Base interactions energy: -90.785 where: short stacking energy: -46.067 Base-Backbone interact. energy: -1.077 local terms energy: -116.912336 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: 9.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -724.094766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.094766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.094766 (E_RNA) where: Base-Base interactions energy: -503.304 where: short stacking energy: -217.525 Base-Backbone interact. energy: -1.028 local terms energy: -219.763404 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -36.679 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -65.226 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: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -676.687493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.687493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.687493 (E_RNA) where: Base-Base interactions energy: -451.940 where: short stacking energy: -187.149 Base-Backbone interact. energy: -0.981 local terms energy: -223.766411 where: bonds (distance) C4'-P energy: -47.879 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -53.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -655.822489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.822489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.822489 (E_RNA) where: Base-Base interactions energy: -449.035 where: short stacking energy: -195.630 Base-Backbone interact. energy: 0.386 local terms energy: -207.174132 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -59.999 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: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -627.052920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.052920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.052920 (E_RNA) where: Base-Base interactions energy: -441.173 where: short stacking energy: -194.496 Base-Backbone interact. energy: -0.892 local terms energy: -184.987100 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -55.133 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: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -551.188208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.188208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.188208 (E_RNA) where: Base-Base interactions energy: -371.562 where: short stacking energy: -158.169 Base-Backbone interact. energy: 0.646 local terms energy: -180.271778 where: bonds (distance) C4'-P energy: -36.583 bonds (distance) P-C4' energy: -40.559 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -25.075 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: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -581.166485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.166485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.166485 (E_RNA) where: Base-Base interactions energy: -393.371 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.582 local terms energy: -187.212887 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -28.650 tors. eta vs tors. theta energy: -43.466 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: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -472.984585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.984585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.984585 (E_RNA) where: Base-Base interactions energy: -305.925 where: short stacking energy: -130.468 Base-Backbone interact. energy: -0.296 local terms energy: -166.763382 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -31.966 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: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -476.731913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.731913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.731913 (E_RNA) where: Base-Base interactions energy: -318.957 where: short stacking energy: -145.642 Base-Backbone interact. energy: -0.811 local terms energy: -156.963977 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -32.006 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: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -343.817293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.817293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.817293 (E_RNA) where: Base-Base interactions energy: -188.893 where: short stacking energy: -93.754 Base-Backbone interact. energy: -0.897 local terms energy: -154.027156 where: bonds (distance) C4'-P energy: -35.635 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -15.880 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: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -210.905813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.905813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.905813 (E_RNA) where: Base-Base interactions energy: -105.439 where: short stacking energy: -51.443 Base-Backbone interact. energy: -0.229 local terms energy: -105.237653 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: 5.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -733.556052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.556052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.556052 (E_RNA) where: Base-Base interactions energy: -516.637 where: short stacking energy: -214.378 Base-Backbone interact. energy: -0.120 local terms energy: -216.799307 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -59.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -675.859520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.859520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.859520 (E_RNA) where: Base-Base interactions energy: -476.134 where: short stacking energy: -197.919 Base-Backbone interact. energy: -1.051 local terms energy: -198.674296 where: bonds (distance) C4'-P energy: -40.073 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -653.815940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.815940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.815940 (E_RNA) where: Base-Base interactions energy: -438.581 where: short stacking energy: -192.533 Base-Backbone interact. energy: -0.114 local terms energy: -215.120589 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -31.793 tors. eta vs tors. theta energy: -55.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -652.234614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.234614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.234614 (E_RNA) where: Base-Base interactions energy: -433.687 where: short stacking energy: -180.398 Base-Backbone interact. energy: -0.104 local terms energy: -218.443504 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -571.345697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.345697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.345697 (E_RNA) where: Base-Base interactions energy: -388.471 where: short stacking energy: -158.561 Base-Backbone interact. energy: -0.397 local terms energy: -182.477687 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -587.556912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.556912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.556912 (E_RNA) where: Base-Base interactions energy: -402.666 where: short stacking energy: -175.988 Base-Backbone interact. energy: -0.234 local terms energy: -184.657479 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -51.023 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: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -495.021366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.021366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.021366 (E_RNA) where: Base-Base interactions energy: -341.361 where: short stacking energy: -138.988 Base-Backbone interact. energy: -1.620 local terms energy: -152.040491 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -32.823 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: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -453.105946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.105946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.105946 (E_RNA) where: Base-Base interactions energy: -301.917 where: short stacking energy: -133.179 Base-Backbone interact. energy: -1.847 local terms energy: -149.342688 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -341.856379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.856379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.856379 (E_RNA) where: Base-Base interactions energy: -194.237 where: short stacking energy: -95.650 Base-Backbone interact. energy: -0.427 local terms energy: -147.191517 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -16.288 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: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -232.947595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.947595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.947595 (E_RNA) where: Base-Base interactions energy: -101.351 where: short stacking energy: -83.758 Base-Backbone interact. energy: -0.617 local terms energy: -130.979605 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -12.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -733.137503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.137503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.137503 (E_RNA) where: Base-Base interactions energy: -512.395 where: short stacking energy: -214.863 Base-Backbone interact. energy: -0.661 local terms energy: -220.081974 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -63.712 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: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -674.438192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.438192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.438192 (E_RNA) where: Base-Base interactions energy: -467.927 where: short stacking energy: -194.048 Base-Backbone interact. energy: -0.537 local terms energy: -205.974154 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -640.800845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.800845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.800845 (E_RNA) where: Base-Base interactions energy: -427.027 where: short stacking energy: -186.289 Base-Backbone interact. energy: -0.477 local terms energy: -213.297159 where: bonds (distance) C4'-P energy: -32.732 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -56.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -632.883905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.883905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.883905 (E_RNA) where: Base-Base interactions energy: -441.034 where: short stacking energy: -188.927 Base-Backbone interact. energy: -1.224 local terms energy: -190.625846 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -57.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -596.003745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.003745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.003745 (E_RNA) where: Base-Base interactions energy: -402.025 where: short stacking energy: -180.391 Base-Backbone interact. energy: -0.854 local terms energy: -193.124963 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -514.700238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.700238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.700238 (E_RNA) where: Base-Base interactions energy: -333.493 where: short stacking energy: -167.247 Base-Backbone interact. energy: 2.680 local terms energy: -183.886898 where: bonds (distance) C4'-P energy: -34.907 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -41.703 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -41.345 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: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -567.480494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.480494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.480494 (E_RNA) where: Base-Base interactions energy: -380.887 where: short stacking energy: -173.962 Base-Backbone interact. energy: -0.451 local terms energy: -186.142738 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -458.373796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.373796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.373796 (E_RNA) where: Base-Base interactions energy: -280.816 where: short stacking energy: -126.684 Base-Backbone interact. energy: 1.336 local terms energy: -178.893346 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -371.748719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.748719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.748719 (E_RNA) where: Base-Base interactions energy: -216.149 where: short stacking energy: -104.152 Base-Backbone interact. energy: -1.004 local terms energy: -154.595948 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -211.085673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.085673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.085673 (E_RNA) where: Base-Base interactions energy: -91.394 where: short stacking energy: -64.042 Base-Backbone interact. energy: -0.970 local terms energy: -118.721500 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: 5.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -737.566730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.566730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.566730 (E_RNA) where: Base-Base interactions energy: -493.928 where: short stacking energy: -211.892 Base-Backbone interact. energy: -1.163 local terms energy: -242.475614 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -35.665 tors. eta vs tors. theta energy: -69.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -668.763456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.763456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.763456 (E_RNA) where: Base-Base interactions energy: -461.912 where: short stacking energy: -195.053 Base-Backbone interact. energy: -1.143 local terms energy: -205.707642 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -51.094 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: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -645.206629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.206629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.206629 (E_RNA) where: Base-Base interactions energy: -443.386 where: short stacking energy: -192.793 Base-Backbone interact. energy: -2.943 local terms energy: -198.877184 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -59.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -629.567853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.567853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.567853 (E_RNA) where: Base-Base interactions energy: -427.190 where: short stacking energy: -199.384 Base-Backbone interact. energy: -0.386 local terms energy: -201.992032 where: bonds (distance) C4'-P energy: -35.931 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -53.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -587.109705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.109705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.109705 (E_RNA) where: Base-Base interactions energy: -395.357 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.369 local terms energy: -191.383148 where: bonds (distance) C4'-P energy: -35.749 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -515.598364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.598364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.598364 (E_RNA) where: Base-Base interactions energy: -337.831 where: short stacking energy: -149.036 Base-Backbone interact. energy: 0.010 local terms energy: -177.778289 where: bonds (distance) C4'-P energy: -35.439 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -568.533371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.533371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.533371 (E_RNA) where: Base-Base interactions energy: -378.279 where: short stacking energy: -176.873 Base-Backbone interact. energy: 1.205 local terms energy: -191.458643 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -33.041 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -53.616 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: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -453.297854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.297854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.297854 (E_RNA) where: Base-Base interactions energy: -291.799 where: short stacking energy: -141.689 Base-Backbone interact. energy: -1.471 local terms energy: -160.028214 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -324.712278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.712278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.712278 (E_RNA) where: Base-Base interactions energy: -197.648 where: short stacking energy: -93.789 Base-Backbone interact. energy: -1.109 local terms energy: -125.954485 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -36.782 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -11.227 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: 226 Temperature: 1.350000 Total energy: -241.687521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.687521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.687521 (E_RNA) where: Base-Base interactions energy: -111.757 where: short stacking energy: -65.059 Base-Backbone interact. energy: -0.928 local terms energy: -129.002142 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -15.422 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: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -729.252487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.252487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.252487 (E_RNA) where: Base-Base interactions energy: -499.955 where: short stacking energy: -204.914 Base-Backbone interact. energy: -0.272 local terms energy: -229.025309 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -63.822 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: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -675.293270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.293270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.293270 (E_RNA) where: Base-Base interactions energy: -461.553 where: short stacking energy: -187.134 Base-Backbone interact. energy: 2.874 local terms energy: -216.614400 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -55.920 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: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -638.016703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.016703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.016703 (E_RNA) where: Base-Base interactions energy: -438.141 where: short stacking energy: -169.593 Base-Backbone interact. energy: -0.875 local terms energy: -199.000123 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -39.354 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -636.979961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.979961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.979961 (E_RNA) where: Base-Base interactions energy: -441.465 where: short stacking energy: -204.576 Base-Backbone interact. energy: 2.110 local terms energy: -197.624499 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -54.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -573.259655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.259655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.259655 (E_RNA) where: Base-Base interactions energy: -394.637 where: short stacking energy: -154.400 Base-Backbone interact. energy: -1.383 local terms energy: -177.239405 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -570.278846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.278846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.278846 (E_RNA) where: Base-Base interactions energy: -383.298 where: short stacking energy: -172.083 Base-Backbone interact. energy: -0.332 local terms energy: -186.648479 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -54.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -518.830962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.830962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.830962 (E_RNA) where: Base-Base interactions energy: -340.744 where: short stacking energy: -147.765 Base-Backbone interact. energy: -1.204 local terms energy: -176.883020 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -445.762214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.762214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.762214 (E_RNA) where: Base-Base interactions energy: -306.411 where: short stacking energy: -125.747 Base-Backbone interact. energy: 1.809 local terms energy: -141.159906 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -19.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -336.228243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.228243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.228243 (E_RNA) where: Base-Base interactions energy: -189.221 where: short stacking energy: -103.827 Base-Backbone interact. energy: -1.466 local terms energy: -145.541369 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -13.993 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: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -203.309233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.309233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.309233 (E_RNA) where: Base-Base interactions energy: -87.003 where: short stacking energy: -57.360 Base-Backbone interact. energy: -0.765 local terms energy: -115.541224 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -38.346 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: 0.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -737.083494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.083494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.083494 (E_RNA) where: Base-Base interactions energy: -509.625 where: short stacking energy: -210.874 Base-Backbone interact. energy: -1.464 local terms energy: -225.994296 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -64.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -666.191525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.191525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.191525 (E_RNA) where: Base-Base interactions energy: -466.845 where: short stacking energy: -190.902 Base-Backbone interact. energy: -3.617 local terms energy: -195.729477 where: bonds (distance) C4'-P energy: -40.374 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -45.282 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -652.389995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.389995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.389995 (E_RNA) where: Base-Base interactions energy: -452.380 where: short stacking energy: -186.480 Base-Backbone interact. energy: -0.304 local terms energy: -199.706295 where: bonds (distance) C4'-P energy: -38.348 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -53.118 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: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -613.509426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.509426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.509426 (E_RNA) where: Base-Base interactions energy: -426.373 where: short stacking energy: -188.708 Base-Backbone interact. energy: -0.236 local terms energy: -186.900766 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -596.466978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.466978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.466978 (E_RNA) where: Base-Base interactions energy: -412.326 where: short stacking energy: -181.219 Base-Backbone interact. energy: -0.905 local terms energy: -183.236671 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -36.334 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -519.308001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.308001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.308001 (E_RNA) where: Base-Base interactions energy: -337.718 where: short stacking energy: -147.076 Base-Backbone interact. energy: -0.218 local terms energy: -181.372150 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -36.841 flat angles C4'-P-C4' energy: -43.884 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -35.578 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: 228 Temperature: 1.200000 Total energy: -491.154788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.154788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.154788 (E_RNA) where: Base-Base interactions energy: -319.186 where: short stacking energy: -149.561 Base-Backbone interact. energy: 0.071 local terms energy: -172.039763 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -36.775 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -34.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -474.589499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.589499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.589499 (E_RNA) where: Base-Base interactions energy: -325.055 where: short stacking energy: -131.294 Base-Backbone interact. energy: -0.682 local terms energy: -148.851931 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -336.047937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.047937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.047937 (E_RNA) where: Base-Base interactions energy: -200.334 where: short stacking energy: -105.447 Base-Backbone interact. energy: -1.397 local terms energy: -134.317655 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -14.838 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: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -223.975750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.975750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.975750 (E_RNA) where: Base-Base interactions energy: -101.161 where: short stacking energy: -72.954 Base-Backbone interact. energy: -0.891 local terms energy: -121.923897 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -15.398 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: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -731.332681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.332681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.332681 (E_RNA) where: Base-Base interactions energy: -505.845 where: short stacking energy: -209.389 Base-Backbone interact. energy: -1.507 local terms energy: -223.980632 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -63.914 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: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -655.280435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.280435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.280435 (E_RNA) where: Base-Base interactions energy: -447.737 where: short stacking energy: -195.220 Base-Backbone interact. energy: -0.357 local terms energy: -207.186334 where: bonds (distance) C4'-P energy: -47.417 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -676.714202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.714202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.714202 (E_RNA) where: Base-Base interactions energy: -467.584 where: short stacking energy: -195.668 Base-Backbone interact. energy: -0.059 local terms energy: -209.070911 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -44.036 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -58.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -639.958712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.958712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.958712 (E_RNA) where: Base-Base interactions energy: -434.367 where: short stacking energy: -190.328 Base-Backbone interact. energy: -0.351 local terms energy: -205.240396 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -57.354 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: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -621.022929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.022929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.022929 (E_RNA) where: Base-Base interactions energy: -414.543 where: short stacking energy: -189.297 Base-Backbone interact. energy: -0.092 local terms energy: -206.387795 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -56.480 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: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -479.867480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.867480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.867480 (E_RNA) where: Base-Base interactions energy: -301.161 where: short stacking energy: -148.544 Base-Backbone interact. energy: 0.195 local terms energy: -178.901153 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -40.902 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: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -499.886701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.886701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.886701 (E_RNA) where: Base-Base interactions energy: -336.354 where: short stacking energy: -147.695 Base-Backbone interact. energy: -0.062 local terms energy: -163.470719 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -479.398410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.398410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.398410 (E_RNA) where: Base-Base interactions energy: -321.273 where: short stacking energy: -129.916 Base-Backbone interact. energy: 0.381 local terms energy: -158.506152 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -26.438 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: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -378.176809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.176809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.176809 (E_RNA) where: Base-Base interactions energy: -240.527 where: short stacking energy: -103.103 Base-Backbone interact. energy: 0.173 local terms energy: -137.822025 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -36.956 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -204.324025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.324025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.324025 (E_RNA) where: Base-Base interactions energy: -78.393 where: short stacking energy: -52.221 Base-Backbone interact. energy: -1.149 local terms energy: -124.781985 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -1.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -677.367868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.367868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.367868 (E_RNA) where: Base-Base interactions energy: -463.905 where: short stacking energy: -193.240 Base-Backbone interact. energy: -1.500 local terms energy: -211.963220 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -55.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -701.306378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.306378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.306378 (E_RNA) where: Base-Base interactions energy: -489.002 where: short stacking energy: -201.529 Base-Backbone interact. energy: -0.982 local terms energy: -211.322339 where: bonds (distance) C4'-P energy: -38.233 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -55.709 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: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -648.280396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.280396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.280396 (E_RNA) where: Base-Base interactions energy: -445.608 where: short stacking energy: -178.540 Base-Backbone interact. energy: -1.990 local terms energy: -200.682551 where: bonds (distance) C4'-P energy: -45.793 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -47.905 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: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -634.933170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.933170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.933170 (E_RNA) where: Base-Base interactions energy: -439.678 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.518 local terms energy: -194.736835 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -50.307 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: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -620.816676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.816676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.816676 (E_RNA) where: Base-Base interactions energy: -420.432 where: short stacking energy: -195.377 Base-Backbone interact. energy: -0.157 local terms energy: -200.227458 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -62.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -478.493121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.493121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.493121 (E_RNA) where: Base-Base interactions energy: -296.208 where: short stacking energy: -134.238 Base-Backbone interact. energy: -0.217 local terms energy: -182.067491 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -31.932 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: 7, replica: 10 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -468.522143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.522143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.522143 (E_RNA) where: Base-Base interactions energy: -304.902 where: short stacking energy: -147.222 Base-Backbone interact. energy: -1.033 local terms energy: -162.587025 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -501.375376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.375376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.375376 (E_RNA) where: Base-Base interactions energy: -348.049 where: short stacking energy: -139.004 Base-Backbone interact. energy: 3.359 local terms energy: -156.685657 where: bonds (distance) C4'-P energy: -34.737 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -23.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -372.726717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.726717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.726717 (E_RNA) where: Base-Base interactions energy: -212.910 where: short stacking energy: -104.974 Base-Backbone interact. energy: -2.117 local terms energy: -157.699762 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -18.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -186.570850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.570850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.570850 (E_RNA) where: Base-Base interactions energy: -79.579 where: short stacking energy: -56.833 Base-Backbone interact. energy: -0.984 local terms energy: -106.007567 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -38.740 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: 0.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -683.881899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.881899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.881899 (E_RNA) where: Base-Base interactions energy: -458.400 where: short stacking energy: -196.774 Base-Backbone interact. energy: -1.240 local terms energy: -224.241981 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -62.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -722.446079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.446079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.446079 (E_RNA) where: Base-Base interactions energy: -500.253 where: short stacking energy: -214.165 Base-Backbone interact. energy: -1.188 local terms energy: -221.005133 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: -56.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -671.022853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.022853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.022853 (E_RNA) where: Base-Base interactions energy: -472.998 where: short stacking energy: -193.544 Base-Backbone interact. energy: -1.466 local terms energy: -196.559008 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -55.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -632.047595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.047595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.047595 (E_RNA) where: Base-Base interactions energy: -417.532 where: short stacking energy: -189.273 Base-Backbone interact. energy: -0.525 local terms energy: -213.990156 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -62.039 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: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -603.241818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.241818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.241818 (E_RNA) where: Base-Base interactions energy: -397.375 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.972 local terms energy: -204.895096 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -505.122318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.122318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.122318 (E_RNA) where: Base-Base interactions energy: -331.384 where: short stacking energy: -161.700 Base-Backbone interact. energy: -1.173 local terms energy: -172.565716 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -466.132666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.132666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.132666 (E_RNA) where: Base-Base interactions energy: -288.540 where: short stacking energy: -123.446 Base-Backbone interact. energy: -0.651 local terms energy: -176.941590 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -36.854 flat angles P-C4'-P energy: -28.446 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: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -458.516551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.516551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.516551 (E_RNA) where: Base-Base interactions energy: -296.462 where: short stacking energy: -134.776 Base-Backbone interact. energy: -0.290 local terms energy: -161.764003 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -30.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -397.175547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.175547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.175547 (E_RNA) where: Base-Base interactions energy: -259.599 where: short stacking energy: -122.036 Base-Backbone interact. energy: -0.683 local terms energy: -136.894091 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -181.635181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.635181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.635181 (E_RNA) where: Base-Base interactions energy: -58.518 where: short stacking energy: -45.484 Base-Backbone interact. energy: -1.378 local terms energy: -121.738689 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -16.939 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: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -719.202190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.202190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.202190 (E_RNA) where: Base-Base interactions energy: -496.029 where: short stacking energy: -210.244 Base-Backbone interact. energy: 2.151 local terms energy: -225.324570 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -57.224 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: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -665.562398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.562398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.562398 (E_RNA) where: Base-Base interactions energy: -460.074 where: short stacking energy: -197.521 Base-Backbone interact. energy: -0.431 local terms energy: -205.057285 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -59.740 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: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -676.336258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.336258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.336258 (E_RNA) where: Base-Base interactions energy: -462.195 where: short stacking energy: -203.059 Base-Backbone interact. energy: -2.486 local terms energy: -211.655650 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -56.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -632.308300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.308300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.308300 (E_RNA) where: Base-Base interactions energy: -426.082 where: short stacking energy: -200.927 Base-Backbone interact. energy: -0.269 local terms energy: -205.957681 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -41.897 flat angles P-C4'-P energy: -29.505 tors. eta vs tors. theta energy: -59.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -601.192002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.192002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.192002 (E_RNA) where: Base-Base interactions energy: -410.723 where: short stacking energy: -185.099 Base-Backbone interact. energy: -1.358 local terms energy: -189.110918 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -39.999 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -524.309191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.309191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.309191 (E_RNA) where: Base-Base interactions energy: -357.523 where: short stacking energy: -151.148 Base-Backbone interact. energy: 0.715 local terms energy: -167.501470 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -32.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -459.327936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.327936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.327936 (E_RNA) where: Base-Base interactions energy: -285.268 where: short stacking energy: -131.429 Base-Backbone interact. energy: -0.377 local terms energy: -173.682754 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -426.301554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.301554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.301554 (E_RNA) where: Base-Base interactions energy: -276.892 where: short stacking energy: -116.820 Base-Backbone interact. energy: -1.820 local terms energy: -147.590332 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -41.121 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -18.322 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: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -385.584212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.584212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.584212 (E_RNA) where: Base-Base interactions energy: -246.984 where: short stacking energy: -97.077 Base-Backbone interact. energy: 0.504 local terms energy: -139.104257 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -243.587828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.587828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.587828 (E_RNA) where: Base-Base interactions energy: -110.148 where: short stacking energy: -62.375 Base-Backbone interact. energy: -0.537 local terms energy: -132.903090 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -727.290319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.290319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.290319 (E_RNA) where: Base-Base interactions energy: -491.574 where: short stacking energy: -214.347 Base-Backbone interact. energy: -2.655 local terms energy: -233.061986 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -66.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -658.196406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.196406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.196406 (E_RNA) where: Base-Base interactions energy: -458.631 where: short stacking energy: -197.526 Base-Backbone interact. energy: -0.660 local terms energy: -198.905179 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -55.457 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: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -654.245659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.245659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.245659 (E_RNA) where: Base-Base interactions energy: -460.304 where: short stacking energy: -200.238 Base-Backbone interact. energy: -0.386 local terms energy: -193.555873 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -53.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -630.855092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.855092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.855092 (E_RNA) where: Base-Base interactions energy: -420.265 where: short stacking energy: -197.234 Base-Backbone interact. energy: -0.217 local terms energy: -210.373294 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -54.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -601.400777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.400777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.400777 (E_RNA) where: Base-Base interactions energy: -407.028 where: short stacking energy: -164.921 Base-Backbone interact. energy: 0.054 local terms energy: -194.427481 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -571.024749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.024749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.024749 (E_RNA) where: Base-Base interactions energy: -382.510 where: short stacking energy: -170.445 Base-Backbone interact. energy: -0.495 local terms energy: -188.019269 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -424.144425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.144425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.144425 (E_RNA) where: Base-Base interactions energy: -251.099 where: short stacking energy: -119.297 Base-Backbone interact. energy: -0.057 local terms energy: -172.988561 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -31.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -458.256987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.256987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.256987 (E_RNA) where: Base-Base interactions energy: -301.307 where: short stacking energy: -134.323 Base-Backbone interact. energy: 0.184 local terms energy: -157.133743 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -37.567 flat angles C4'-P-C4' energy: -36.245 flat angles P-C4'-P energy: -22.447 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: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -373.041222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.041222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.041222 (E_RNA) where: Base-Base interactions energy: -219.505 where: short stacking energy: -112.620 Base-Backbone interact. energy: -0.223 local terms energy: -153.313629 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -26.199 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: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -247.976297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.976297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.976297 (E_RNA) where: Base-Base interactions energy: -128.111 where: short stacking energy: -60.008 Base-Backbone interact. energy: -0.230 local terms energy: -119.635599 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -21.914 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: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -734.202280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.202280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.202280 (E_RNA) where: Base-Base interactions energy: -502.496 where: short stacking energy: -227.581 Base-Backbone interact. energy: -1.713 local terms energy: -229.992743 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -67.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -668.772757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.772757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.772757 (E_RNA) where: Base-Base interactions energy: -446.549 where: short stacking energy: -191.052 Base-Backbone interact. energy: -1.285 local terms energy: -220.938737 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -40.297 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -60.835 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: 234 Temperature: 1.000000 Total energy: -640.264959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.264959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.264959 (E_RNA) where: Base-Base interactions energy: -408.275 where: short stacking energy: -199.540 Base-Backbone interact. energy: -0.120 local terms energy: -231.869885 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -34.742 tors. eta vs tors. theta energy: -61.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -638.297855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.297855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.297855 (E_RNA) where: Base-Base interactions energy: -449.830 where: short stacking energy: -174.169 Base-Backbone interact. energy: -0.083 local terms energy: -188.385554 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -52.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -582.194819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.194819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.194819 (E_RNA) where: Base-Base interactions energy: -385.474 where: short stacking energy: -179.826 Base-Backbone interact. energy: -2.433 local terms energy: -194.287537 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -49.641 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: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -581.009943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.009943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.009943 (E_RNA) where: Base-Base interactions energy: -390.496 where: short stacking energy: -167.512 Base-Backbone interact. energy: -0.024 local terms energy: -190.489471 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -47.438 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: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -441.799909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.799909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.799909 (E_RNA) where: Base-Base interactions energy: -289.772 where: short stacking energy: -131.386 Base-Backbone interact. energy: -0.517 local terms energy: -151.511109 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -23.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -379.687575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.687575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.687575 (E_RNA) where: Base-Base interactions energy: -229.024 where: short stacking energy: -123.634 Base-Backbone interact. energy: -1.066 local terms energy: -149.597404 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -306.908139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.908139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.908139 (E_RNA) where: Base-Base interactions energy: -172.531 where: short stacking energy: -77.312 Base-Backbone interact. energy: 1.881 local terms energy: -136.257817 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -10.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -343.896663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.896663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.896663 (E_RNA) where: Base-Base interactions energy: -211.108 where: short stacking energy: -117.081 Base-Backbone interact. energy: -1.264 local terms energy: -131.524025 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -19.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -724.044198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.044198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.044198 (E_RNA) where: Base-Base interactions energy: -484.400 where: short stacking energy: -218.463 Base-Backbone interact. energy: -1.976 local terms energy: -237.668769 where: bonds (distance) C4'-P energy: -49.235 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -49.139 flat angles P-C4'-P energy: -32.720 tors. eta vs tors. theta energy: -67.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -672.434608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.434608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.434608 (E_RNA) where: Base-Base interactions energy: -454.682 where: short stacking energy: -210.060 Base-Backbone interact. energy: -0.424 local terms energy: -217.328487 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -56.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -660.174135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.174135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.174135 (E_RNA) where: Base-Base interactions energy: -453.046 where: short stacking energy: -197.105 Base-Backbone interact. energy: 0.017 local terms energy: -207.145447 where: bonds (distance) C4'-P energy: -35.942 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -58.570 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: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -631.029492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.029492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.029492 (E_RNA) where: Base-Base interactions energy: -438.317 where: short stacking energy: -192.258 Base-Backbone interact. energy: -0.038 local terms energy: -192.674843 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -55.138 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: 235 Temperature: 1.100000 Total energy: -572.175189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.175189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.175189 (E_RNA) where: Base-Base interactions energy: -390.673 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.848 local terms energy: -180.654432 where: bonds (distance) C4'-P energy: -34.355 bonds (distance) P-C4' energy: -35.285 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -45.593 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: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -574.112378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.112378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.112378 (E_RNA) where: Base-Base interactions energy: -391.602 where: short stacking energy: -153.489 Base-Backbone interact. energy: -0.169 local terms energy: -182.341253 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -49.177 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: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -445.911499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.911499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.911499 (E_RNA) where: Base-Base interactions energy: -286.153 where: short stacking energy: -130.173 Base-Backbone interact. energy: -0.343 local terms energy: -159.416061 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -21.649 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: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -377.538445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.538445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.538445 (E_RNA) where: Base-Base interactions energy: -224.588 where: short stacking energy: -110.537 Base-Backbone interact. energy: -0.249 local terms energy: -152.701104 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -23.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -311.903101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.903101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.903101 (E_RNA) where: Base-Base interactions energy: -167.618 where: short stacking energy: -94.255 Base-Backbone interact. energy: -0.585 local terms energy: -143.700379 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -16.376 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: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -350.333162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.333162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.333162 (E_RNA) where: Base-Base interactions energy: -202.292 where: short stacking energy: -96.094 Base-Backbone interact. energy: -1.980 local terms energy: -146.061795 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -7.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -734.926155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.926155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.926155 (E_RNA) where: Base-Base interactions energy: -501.983 where: short stacking energy: -215.160 Base-Backbone interact. energy: -0.902 local terms energy: -232.041494 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -33.047 tors. eta vs tors. theta energy: -68.005 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: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -668.605019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.605019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.605019 (E_RNA) where: Base-Base interactions energy: -442.723 where: short stacking energy: -190.634 Base-Backbone interact. energy: 0.118 local terms energy: -225.999585 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -60.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -647.358087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.358087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.358087 (E_RNA) where: Base-Base interactions energy: -431.692 where: short stacking energy: -190.118 Base-Backbone interact. energy: -0.344 local terms energy: -215.321796 where: bonds (distance) C4'-P energy: -39.290 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -54.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -635.512474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.512474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.512474 (E_RNA) where: Base-Base interactions energy: -436.986 where: short stacking energy: -201.106 Base-Backbone interact. energy: -0.373 local terms energy: -198.153768 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -39.673 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -54.339 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: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -600.836596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.836596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.836596 (E_RNA) where: Base-Base interactions energy: -404.781 where: short stacking energy: -168.926 Base-Backbone interact. energy: -0.237 local terms energy: -195.818229 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -531.695933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.695933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.695933 (E_RNA) where: Base-Base interactions energy: -355.238 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.159 local terms energy: -176.298595 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -445.958426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.958426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.958426 (E_RNA) where: Base-Base interactions energy: -297.654 where: short stacking energy: -132.388 Base-Backbone interact. energy: 3.112 local terms energy: -151.416132 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -377.306787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.306787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.306787 (E_RNA) where: Base-Base interactions energy: -222.034 where: short stacking energy: -107.230 Base-Backbone interact. energy: -0.413 local terms energy: -154.859480 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -21.757 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: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -299.912778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.912778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.912778 (E_RNA) where: Base-Base interactions energy: -164.842 where: short stacking energy: -74.563 Base-Backbone interact. energy: -3.120 local terms energy: -131.950632 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -10.297 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: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -309.959592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.959592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.959592 (E_RNA) where: Base-Base interactions energy: -169.606 where: short stacking energy: -90.789 Base-Backbone interact. energy: 1.115 local terms energy: -141.467751 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -8.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -725.133404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.133404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.133404 (E_RNA) where: Base-Base interactions energy: -498.958 where: short stacking energy: -221.071 Base-Backbone interact. energy: -1.757 local terms energy: -224.418523 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -42.167 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -67.629 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: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -682.148938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.148938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.148938 (E_RNA) where: Base-Base interactions energy: -464.276 where: short stacking energy: -201.040 Base-Backbone interact. energy: -0.554 local terms energy: -217.318809 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -58.045 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: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -639.442336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.442336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.442336 (E_RNA) where: Base-Base interactions energy: -440.673 where: short stacking energy: -192.737 Base-Backbone interact. energy: -0.848 local terms energy: -197.921051 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -626.379201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.379201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.379201 (E_RNA) where: Base-Base interactions energy: -417.916 where: short stacking energy: -182.023 Base-Backbone interact. energy: -1.188 local terms energy: -207.274639 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -588.296400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.296400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.296400 (E_RNA) where: Base-Base interactions energy: -400.431 where: short stacking energy: -161.560 Base-Backbone interact. energy: 0.109 local terms energy: -187.973981 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -48.145 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: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -470.980237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.980237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.980237 (E_RNA) where: Base-Base interactions energy: -318.658 where: short stacking energy: -143.449 Base-Backbone interact. energy: -0.864 local terms energy: -151.457801 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -24.823 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: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -521.509536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.509536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.509536 (E_RNA) where: Base-Base interactions energy: -350.554 where: short stacking energy: -144.358 Base-Backbone interact. energy: -0.466 local terms energy: -170.489439 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -29.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -371.542479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.542479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.542479 (E_RNA) where: Base-Base interactions energy: -217.110 where: short stacking energy: -107.724 Base-Backbone interact. energy: 1.083 local terms energy: -155.515842 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -19.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -296.028511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.028511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.028511 (E_RNA) where: Base-Base interactions energy: -175.788 where: short stacking energy: -91.619 Base-Backbone interact. energy: 0.663 local terms energy: -120.902893 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -6.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -285.297476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.297476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.297476 (E_RNA) where: Base-Base interactions energy: -156.815 where: short stacking energy: -73.431 Base-Backbone interact. energy: -1.782 local terms energy: -126.699954 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -6.374 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: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -735.487620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.487620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.487620 (E_RNA) where: Base-Base interactions energy: -503.425 where: short stacking energy: -228.753 Base-Backbone interact. energy: -2.229 local terms energy: -229.833434 where: bonds (distance) C4'-P energy: -45.018 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -69.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -668.329074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.329074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.329074 (E_RNA) where: Base-Base interactions energy: -451.989 where: short stacking energy: -205.130 Base-Backbone interact. energy: -1.583 local terms energy: -214.758035 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -61.045 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: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -647.227336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.227336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.227336 (E_RNA) where: Base-Base interactions energy: -436.930 where: short stacking energy: -190.362 Base-Backbone interact. energy: -0.347 local terms energy: -209.949913 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -53.952 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: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -624.577820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.577820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.577820 (E_RNA) where: Base-Base interactions energy: -418.523 where: short stacking energy: -180.126 Base-Backbone interact. energy: 0.077 local terms energy: -206.132440 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -46.733 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -45.983 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: 238 Temperature: 1.100000 Total energy: -610.796883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.796883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.796883 (E_RNA) where: Base-Base interactions energy: -429.301 where: short stacking energy: -167.221 Base-Backbone interact. energy: -1.580 local terms energy: -179.916010 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -467.590120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.590120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.590120 (E_RNA) where: Base-Base interactions energy: -311.601 where: short stacking energy: -131.495 Base-Backbone interact. energy: 4.156 local terms energy: -160.144250 where: bonds (distance) C4'-P energy: -37.100 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -21.703 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: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -522.353539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.353539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.353539 (E_RNA) where: Base-Base interactions energy: -343.579 where: short stacking energy: -151.890 Base-Backbone interact. energy: -1.273 local terms energy: -177.501167 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -32.838 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: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -416.017106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.017106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.017106 (E_RNA) where: Base-Base interactions energy: -248.537 where: short stacking energy: -123.527 Base-Backbone interact. energy: -0.258 local terms energy: -167.221427 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -22.266 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: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -323.055445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.055445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.055445 (E_RNA) where: Base-Base interactions energy: -176.649 where: short stacking energy: -91.900 Base-Backbone interact. energy: -1.436 local terms energy: -144.971124 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -31.726 tors. eta vs tors. theta energy: -11.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -283.329099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.329099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.329099 (E_RNA) where: Base-Base interactions energy: -169.724 where: short stacking energy: -82.078 Base-Backbone interact. energy: -1.572 local terms energy: -112.033087 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -7.065 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: 239 Temperature: 0.900000 Total energy: -720.476969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.476969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.476969 (E_RNA) where: Base-Base interactions energy: -487.776 where: short stacking energy: -223.871 Base-Backbone interact. energy: 1.560 local terms energy: -234.260411 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -65.244 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: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -682.421076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.421076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.421076 (E_RNA) where: Base-Base interactions energy: -472.963 where: short stacking energy: -212.090 Base-Backbone interact. energy: -0.221 local terms energy: -209.237119 where: bonds (distance) C4'-P energy: -38.048 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -32.194 tors. eta vs tors. theta energy: -54.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -645.474116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.474116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.474116 (E_RNA) where: Base-Base interactions energy: -445.451 where: short stacking energy: -189.930 Base-Backbone interact. energy: -1.037 local terms energy: -198.986021 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -45.738 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -54.564 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: 239 Temperature: 1.050000 Total energy: -604.164416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.164416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.164416 (E_RNA) where: Base-Base interactions energy: -398.297 where: short stacking energy: -174.570 Base-Backbone interact. energy: -0.336 local terms energy: -205.531694 where: bonds (distance) C4'-P energy: -40.138 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -50.388 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: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -596.369280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.369280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.369280 (E_RNA) where: Base-Base interactions energy: -419.802 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.277 local terms energy: -176.289875 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -537.054688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.054688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.054688 (E_RNA) where: Base-Base interactions energy: -346.603 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.354 local terms energy: -190.097948 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -455.691939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.691939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.691939 (E_RNA) where: Base-Base interactions energy: -289.006 where: short stacking energy: -128.197 Base-Backbone interact. energy: -2.123 local terms energy: -164.562879 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -26.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -392.101721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.101721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.101721 (E_RNA) where: Base-Base interactions energy: -239.820 where: short stacking energy: -119.821 Base-Backbone interact. energy: -0.759 local terms energy: -151.522634 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -36.458 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -322.148861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.148861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.148861 (E_RNA) where: Base-Base interactions energy: -194.335 where: short stacking energy: -97.318 Base-Backbone interact. energy: 1.377 local terms energy: -129.190930 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -15.679 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: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -292.763030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.763030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.763030 (E_RNA) where: Base-Base interactions energy: -184.229 where: short stacking energy: -80.367 Base-Backbone interact. energy: -1.618 local terms energy: -106.915874 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -9.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -710.189820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.189820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.189820 (E_RNA) where: Base-Base interactions energy: -489.166 where: short stacking energy: -209.341 Base-Backbone interact. energy: -2.024 local terms energy: -218.999818 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -37.090 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -63.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -668.817893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.817893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.817893 (E_RNA) where: Base-Base interactions energy: -454.332 where: short stacking energy: -213.768 Base-Backbone interact. energy: -0.111 local terms energy: -214.374579 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -40.660 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -56.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -640.568339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.568339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.568339 (E_RNA) where: Base-Base interactions energy: -450.340 where: short stacking energy: -196.856 Base-Backbone interact. energy: -0.181 local terms energy: -190.047407 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -36.742 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -54.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -621.796073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.796073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.796073 (E_RNA) where: Base-Base interactions energy: -428.048 where: short stacking energy: -181.019 Base-Backbone interact. energy: -0.415 local terms energy: -193.332905 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -575.454890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.454890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.454890 (E_RNA) where: Base-Base interactions energy: -384.077 where: short stacking energy: -173.793 Base-Backbone interact. energy: -0.071 local terms energy: -191.306528 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -49.592 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: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -545.585435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.585435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.585435 (E_RNA) where: Base-Base interactions energy: -373.722 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.639 local terms energy: -171.224599 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -432.246200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.246200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.246200 (E_RNA) where: Base-Base interactions energy: -273.808 where: short stacking energy: -137.670 Base-Backbone interact. energy: -1.807 local terms energy: -156.631330 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -26.903 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: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -385.359912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.359912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.359912 (E_RNA) where: Base-Base interactions energy: -223.985 where: short stacking energy: -113.375 Base-Backbone interact. energy: -0.635 local terms energy: -160.740147 where: bonds (distance) C4'-P energy: -32.211 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -318.350020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.350020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.350020 (E_RNA) where: Base-Base interactions energy: -193.715 where: short stacking energy: -112.619 Base-Backbone interact. energy: -0.781 local terms energy: -123.853341 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -19.731 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: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -303.449148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.449148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.449148 (E_RNA) where: Base-Base interactions energy: -166.876 where: short stacking energy: -102.134 Base-Backbone interact. energy: -0.372 local terms energy: -136.201421 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -725.676903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.676903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.676903 (E_RNA) where: Base-Base interactions energy: -496.677 where: short stacking energy: -223.095 Base-Backbone interact. energy: -1.948 local terms energy: -227.052463 where: bonds (distance) C4'-P energy: -38.880 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -65.554 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: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -661.520168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.520168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.520168 (E_RNA) where: Base-Base interactions energy: -450.146 where: short stacking energy: -194.088 Base-Backbone interact. energy: 4.062 local terms energy: -215.436042 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -54.768 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: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -669.493111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.493111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.493111 (E_RNA) where: Base-Base interactions energy: -452.651 where: short stacking energy: -200.181 Base-Backbone interact. energy: 0.269 local terms energy: -217.111726 where: bonds (distance) C4'-P energy: -34.612 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -50.552 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -58.812 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: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -625.397006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.397006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.397006 (E_RNA) where: Base-Base interactions energy: -440.885 where: short stacking energy: -184.213 Base-Backbone interact. energy: -0.377 local terms energy: -184.135146 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -41.384 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -577.562884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.562884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.562884 (E_RNA) where: Base-Base interactions energy: -376.853 where: short stacking energy: -179.805 Base-Backbone interact. energy: -1.066 local terms energy: -199.643370 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -36.525 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -55.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -549.013661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.013661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.013661 (E_RNA) where: Base-Base interactions energy: -365.293 where: short stacking energy: -163.486 Base-Backbone interact. energy: -2.701 local terms energy: -181.019710 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -29.617 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: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -454.711775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.711775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.711775 (E_RNA) where: Base-Base interactions energy: -295.532 where: short stacking energy: -147.739 Base-Backbone interact. energy: -0.224 local terms energy: -158.956439 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -35.583 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -32.656 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: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -342.955731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.955731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.955731 (E_RNA) where: Base-Base interactions energy: -203.832 where: short stacking energy: -103.106 Base-Backbone interact. energy: -0.152 local terms energy: -138.972005 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -376.331739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.331739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.331739 (E_RNA) where: Base-Base interactions energy: -228.809 where: short stacking energy: -115.407 Base-Backbone interact. energy: -0.467 local terms energy: -147.055569 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -297.436153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.436153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.436153 (E_RNA) where: Base-Base interactions energy: -183.410 where: short stacking energy: -82.682 Base-Backbone interact. energy: -1.530 local terms energy: -112.495923 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -5.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -712.644292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.644292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.644292 (E_RNA) where: Base-Base interactions energy: -493.460 where: short stacking energy: -198.327 Base-Backbone interact. energy: -2.524 local terms energy: -216.660241 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -29.256 tors. eta vs tors. theta energy: -68.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -666.913246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.913246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.913246 (E_RNA) where: Base-Base interactions energy: -459.538 where: short stacking energy: -200.333 Base-Backbone interact. energy: -0.458 local terms energy: -206.917384 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -55.790 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: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -652.813233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.813233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.813233 (E_RNA) where: Base-Base interactions energy: -446.683 where: short stacking energy: -181.918 Base-Backbone interact. energy: -0.275 local terms energy: -205.855604 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -53.596 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: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -620.276967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.276967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.276967 (E_RNA) where: Base-Base interactions energy: -421.641 where: short stacking energy: -178.054 Base-Backbone interact. energy: -0.549 local terms energy: -198.087434 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -48.771 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: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -584.495403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.495403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.495403 (E_RNA) where: Base-Base interactions energy: -385.569 where: short stacking energy: -176.500 Base-Backbone interact. energy: -0.670 local terms energy: -198.255684 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -30.595 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -530.082957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.082957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.082957 (E_RNA) where: Base-Base interactions energy: -358.451 where: short stacking energy: -161.254 Base-Backbone interact. energy: 2.360 local terms energy: -173.992812 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -34.341 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -30.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -448.333475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.333475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.333475 (E_RNA) where: Base-Base interactions energy: -285.818 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.418 local terms energy: -162.097603 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -41.755 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: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -363.717950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.717950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.717950 (E_RNA) where: Base-Base interactions energy: -216.802 where: short stacking energy: -112.021 Base-Backbone interact. energy: 1.182 local terms energy: -148.097495 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -19.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -312.877479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.877479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.877479 (E_RNA) where: Base-Base interactions energy: -182.126 where: short stacking energy: -83.124 Base-Backbone interact. energy: 2.660 local terms energy: -133.411864 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -36.315 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -11.526 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: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -332.508375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.508375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.508375 (E_RNA) where: Base-Base interactions energy: -201.115 where: short stacking energy: -100.399 Base-Backbone interact. energy: -0.869 local terms energy: -130.524401 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -22.290 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: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -711.876178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.876178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.876178 (E_RNA) where: Base-Base interactions energy: -481.617 where: short stacking energy: -195.977 Base-Backbone interact. energy: -3.025 local terms energy: -227.233693 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -59.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -646.819010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.819010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.819010 (E_RNA) where: Base-Base interactions energy: -438.095 where: short stacking energy: -185.108 Base-Backbone interact. energy: -0.251 local terms energy: -208.473062 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -51.270 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: 4 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -650.607737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.607737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.607737 (E_RNA) where: Base-Base interactions energy: -429.714 where: short stacking energy: -185.059 Base-Backbone interact. energy: -1.037 local terms energy: -219.856698 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -38.173 flat angles P-C4'-P energy: -36.229 tors. eta vs tors. theta energy: -63.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -613.547975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.547975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.547975 (E_RNA) where: Base-Base interactions energy: -427.132 where: short stacking energy: -184.685 Base-Backbone interact. energy: -1.402 local terms energy: -185.014593 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -46.833 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: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -558.819237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.819237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.819237 (E_RNA) where: Base-Base interactions energy: -384.994 where: short stacking energy: -165.915 Base-Backbone interact. energy: -1.546 local terms energy: -172.278501 where: bonds (distance) C4'-P energy: -36.593 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -33.940 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: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -519.849981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.849981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.849981 (E_RNA) where: Base-Base interactions energy: -347.087 where: short stacking energy: -159.782 Base-Backbone interact. energy: -1.121 local terms energy: -171.642208 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -40.721 flat angles P-C4'-P energy: -29.394 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: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -449.603955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.603955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.603955 (E_RNA) where: Base-Base interactions energy: -277.425 where: short stacking energy: -135.463 Base-Backbone interact. energy: -0.615 local terms energy: -171.563640 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -24.686 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: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -364.943337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.943337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.943337 (E_RNA) where: Base-Base interactions energy: -217.779 where: short stacking energy: -103.165 Base-Backbone interact. energy: -0.451 local terms energy: -146.713281 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -18.278 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: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -329.327076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.327076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.327076 (E_RNA) where: Base-Base interactions energy: -188.048 where: short stacking energy: -92.445 Base-Backbone interact. energy: 1.933 local terms energy: -143.212020 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -15.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -350.104486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.104486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.104486 (E_RNA) where: Base-Base interactions energy: -210.472 where: short stacking energy: -99.573 Base-Backbone interact. energy: -0.174 local terms energy: -139.458662 where: bonds (distance) C4'-P energy: -38.551 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -21.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -714.022348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.022348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.022348 (E_RNA) where: Base-Base interactions energy: -492.436 where: short stacking energy: -213.140 Base-Backbone interact. energy: -2.466 local terms energy: -219.119809 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -61.834 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: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -635.938231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.938231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.938231 (E_RNA) where: Base-Base interactions energy: -422.897 where: short stacking energy: -195.844 Base-Backbone interact. energy: -1.433 local terms energy: -211.608130 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -658.764832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.764832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.764832 (E_RNA) where: Base-Base interactions energy: -453.768 where: short stacking energy: -208.478 Base-Backbone interact. energy: 0.022 local terms energy: -205.018573 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -61.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -624.365867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.365867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.365867 (E_RNA) where: Base-Base interactions energy: -431.574 where: short stacking energy: -196.678 Base-Backbone interact. energy: -0.146 local terms energy: -192.645756 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -521.164242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.164242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.164242 (E_RNA) where: Base-Base interactions energy: -364.548 where: short stacking energy: -159.723 Base-Backbone interact. energy: -2.195 local terms energy: -154.420561 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -25.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -598.734964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.734964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.734964 (E_RNA) where: Base-Base interactions energy: -409.781 where: short stacking energy: -175.687 Base-Backbone interact. energy: -0.777 local terms energy: -188.177853 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -450.745223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.745223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.745223 (E_RNA) where: Base-Base interactions energy: -285.450 where: short stacking energy: -135.231 Base-Backbone interact. energy: -0.690 local terms energy: -164.605088 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -360.651498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.651498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.651498 (E_RNA) where: Base-Base interactions energy: -213.500 where: short stacking energy: -106.569 Base-Backbone interact. energy: -0.136 local terms energy: -147.015566 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -313.760867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.760867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.760867 (E_RNA) where: Base-Base interactions energy: -174.527 where: short stacking energy: -81.777 Base-Backbone interact. energy: 2.222 local terms energy: -141.456619 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -12.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -261.334162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.334162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.334162 (E_RNA) where: Base-Base interactions energy: -135.690 where: short stacking energy: -74.258 Base-Backbone interact. energy: 4.144 local terms energy: -129.787665 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -6.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -702.673152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.673152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.673152 (E_RNA) where: Base-Base interactions energy: -480.272 where: short stacking energy: -203.150 Base-Backbone interact. energy: -0.720 local terms energy: -221.681711 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -61.444 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: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -663.825163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.825163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.825163 (E_RNA) where: Base-Base interactions energy: -449.503 where: short stacking energy: -182.595 Base-Backbone interact. energy: -0.402 local terms energy: -213.920217 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -58.687 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: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -629.636217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.636217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.636217 (E_RNA) where: Base-Base interactions energy: -421.166 where: short stacking energy: -187.111 Base-Backbone interact. energy: -0.897 local terms energy: -207.573064 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -624.127680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.127680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.127680 (E_RNA) where: Base-Base interactions energy: -399.333 where: short stacking energy: -189.950 Base-Backbone interact. energy: 0.023 local terms energy: -224.818589 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -50.868 flat angles P-C4'-P energy: -37.480 tors. eta vs tors. theta energy: -55.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -519.985880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.985880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.985880 (E_RNA) where: Base-Base interactions energy: -340.682 where: short stacking energy: -153.605 Base-Backbone interact. energy: -0.154 local terms energy: -179.149327 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -29.924 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: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -565.276478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.276478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.276478 (E_RNA) where: Base-Base interactions energy: -372.679 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.559 local terms energy: -192.038870 where: bonds (distance) C4'-P energy: -37.615 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -440.378956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.378956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.378956 (E_RNA) where: Base-Base interactions energy: -277.060 where: short stacking energy: -126.787 Base-Backbone interact. energy: 0.057 local terms energy: -163.375146 where: bonds (distance) C4'-P energy: -32.535 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -30.318 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: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -375.410325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.410325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.410325 (E_RNA) where: Base-Base interactions energy: -231.848 where: short stacking energy: -107.941 Base-Backbone interact. energy: 5.497 local terms energy: -149.059862 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -26.905 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: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -271.767661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.767661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.767661 (E_RNA) where: Base-Base interactions energy: -131.878 where: short stacking energy: -81.291 Base-Backbone interact. energy: -0.175 local terms energy: -139.714733 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -39.655 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -9.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -261.516838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.516838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.516838 (E_RNA) where: Base-Base interactions energy: -134.980 where: short stacking energy: -65.654 Base-Backbone interact. energy: -0.590 local terms energy: -125.946794 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -7.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -716.909236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.909236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.909236 (E_RNA) where: Base-Base interactions energy: -495.837 where: short stacking energy: -219.237 Base-Backbone interact. energy: -2.326 local terms energy: -218.746779 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -66.438 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: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -678.458830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.458830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.458830 (E_RNA) where: Base-Base interactions energy: -465.634 where: short stacking energy: -195.593 Base-Backbone interact. energy: -0.151 local terms energy: -212.673710 where: bonds (distance) C4'-P energy: -38.338 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -64.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -639.684037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.684037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.684037 (E_RNA) where: Base-Base interactions energy: -423.793 where: short stacking energy: -186.020 Base-Backbone interact. energy: -0.920 local terms energy: -214.971575 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -48.223 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -51.804 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: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -628.066008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.066008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.066008 (E_RNA) where: Base-Base interactions energy: -425.896 where: short stacking energy: -184.997 Base-Backbone interact. energy: -1.347 local terms energy: -200.822929 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -54.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -607.014813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.014813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.014813 (E_RNA) where: Base-Base interactions energy: -414.956 where: short stacking energy: -163.775 Base-Backbone interact. energy: -0.513 local terms energy: -191.545717 where: bonds (distance) C4'-P energy: -39.879 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -43.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -478.242939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.242939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.242939 (E_RNA) where: Base-Base interactions energy: -307.655 where: short stacking energy: -140.986 Base-Backbone interact. energy: -0.337 local terms energy: -170.250877 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -38.661 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -24.077 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: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -426.044877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.044877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.044877 (E_RNA) where: Base-Base interactions energy: -261.221 where: short stacking energy: -124.945 Base-Backbone interact. energy: -0.606 local terms energy: -164.217364 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -18.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -342.638287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.638287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.638287 (E_RNA) where: Base-Base interactions energy: -196.875 where: short stacking energy: -98.527 Base-Backbone interact. energy: -0.194 local terms energy: -145.569324 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -278.828124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.828124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.828124 (E_RNA) where: Base-Base interactions energy: -157.773 where: short stacking energy: -96.727 Base-Backbone interact. energy: -0.143 local terms energy: -120.911681 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -23.493 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: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -318.638130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.638130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.638130 (E_RNA) where: Base-Base interactions energy: -185.234 where: short stacking energy: -90.661 Base-Backbone interact. energy: 0.386 local terms energy: -133.790011 where: bonds (distance) C4'-P energy: -36.445 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -12.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -722.164592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.164592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.164592 (E_RNA) where: Base-Base interactions energy: -492.644 where: short stacking energy: -204.364 Base-Backbone interact. energy: -1.475 local terms energy: -228.045130 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -60.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -677.173981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.173981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.173981 (E_RNA) where: Base-Base interactions energy: -457.786 where: short stacking energy: -216.082 Base-Backbone interact. energy: -0.155 local terms energy: -219.233485 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -38.647 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -63.872 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: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -627.368756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.368756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.368756 (E_RNA) where: Base-Base interactions energy: -417.900 where: short stacking energy: -180.086 Base-Backbone interact. energy: -0.495 local terms energy: -208.973658 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -49.036 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: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -621.334423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.334423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.334423 (E_RNA) where: Base-Base interactions energy: -414.796 where: short stacking energy: -189.532 Base-Backbone interact. energy: 4.708 local terms energy: -211.245921 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -54.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -595.548333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.548333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.548333 (E_RNA) where: Base-Base interactions energy: -410.013 where: short stacking energy: -171.959 Base-Backbone interact. energy: -0.253 local terms energy: -185.282485 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -47.690 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: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -498.944622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.944622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.944622 (E_RNA) where: Base-Base interactions energy: -351.007 where: short stacking energy: -154.147 Base-Backbone interact. energy: -0.314 local terms energy: -147.623425 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -31.000 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: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -437.920246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.920246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.920246 (E_RNA) where: Base-Base interactions energy: -263.037 where: short stacking energy: -125.741 Base-Backbone interact. energy: -1.810 local terms energy: -173.073935 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -29.004 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: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -357.497750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.497750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.497750 (E_RNA) where: Base-Base interactions energy: -194.017 where: short stacking energy: -101.363 Base-Backbone interact. energy: -0.228 local terms energy: -163.251866 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -270.070144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.070144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.070144 (E_RNA) where: Base-Base interactions energy: -147.051 where: short stacking energy: -90.987 Base-Backbone interact. energy: -0.990 local terms energy: -122.029027 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -9.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -358.517584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.517584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.517584 (E_RNA) where: Base-Base interactions energy: -211.059 where: short stacking energy: -109.798 Base-Backbone interact. energy: -0.425 local terms energy: -147.033143 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -21.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -728.710924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.710924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.710924 (E_RNA) where: Base-Base interactions energy: -497.409 where: short stacking energy: -224.304 Base-Backbone interact. energy: -0.952 local terms energy: -230.349642 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -44.701 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -62.700 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: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -686.349913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.349913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.349913 (E_RNA) where: Base-Base interactions energy: -459.364 where: short stacking energy: -213.669 Base-Backbone interact. energy: -0.462 local terms energy: -226.523665 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -46.541 flat angles P-C4'-P energy: -30.138 tors. eta vs tors. theta energy: -69.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -621.936438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.936438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.936438 (E_RNA) where: Base-Base interactions energy: -413.655 where: short stacking energy: -177.436 Base-Backbone interact. energy: -0.123 local terms energy: -208.157913 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -634.030063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.030063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.030063 (E_RNA) where: Base-Base interactions energy: -426.008 where: short stacking energy: -190.649 Base-Backbone interact. energy: -0.667 local terms energy: -207.355835 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -57.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -591.747353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.747353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.747353 (E_RNA) where: Base-Base interactions energy: -400.735 where: short stacking energy: -167.420 Base-Backbone interact. energy: -0.290 local terms energy: -190.721807 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -495.847145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.847145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.847145 (E_RNA) where: Base-Base interactions energy: -315.423 where: short stacking energy: -141.491 Base-Backbone interact. energy: 1.763 local terms energy: -182.186789 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -470.727547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.727547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.727547 (E_RNA) where: Base-Base interactions energy: -299.105 where: short stacking energy: -149.122 Base-Backbone interact. energy: -0.883 local terms energy: -170.739896 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -32.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -347.981679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.981679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.981679 (E_RNA) where: Base-Base interactions energy: -190.178 where: short stacking energy: -107.356 Base-Backbone interact. energy: -0.841 local terms energy: -156.963058 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -361.832094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.832094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.832094 (E_RNA) where: Base-Base interactions energy: -205.636 where: short stacking energy: -104.310 Base-Backbone interact. energy: 0.420 local terms energy: -156.616205 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -21.551 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: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -261.791273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.791273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.791273 (E_RNA) where: Base-Base interactions energy: -131.369 where: short stacking energy: -78.937 Base-Backbone interact. energy: 0.308 local terms energy: -130.729679 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -9.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -704.038358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.038358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.038358 (E_RNA) where: Base-Base interactions energy: -487.323 where: short stacking energy: -219.970 Base-Backbone interact. energy: -2.122 local terms energy: -214.593246 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -64.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -672.475728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.475728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.475728 (E_RNA) where: Base-Base interactions energy: -465.064 where: short stacking energy: -192.798 Base-Backbone interact. energy: -1.363 local terms energy: -206.049073 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -52.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -673.394652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.394652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.394652 (E_RNA) where: Base-Base interactions energy: -444.727 where: short stacking energy: -213.176 Base-Backbone interact. energy: -0.147 local terms energy: -228.520420 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -65.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -651.980143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.980143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.980143 (E_RNA) where: Base-Base interactions energy: -444.989 where: short stacking energy: -190.757 Base-Backbone interact. energy: 0.003 local terms energy: -206.995038 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -49.252 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -618.771363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.771363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.771363 (E_RNA) where: Base-Base interactions energy: -432.880 where: short stacking energy: -186.028 Base-Backbone interact. energy: 1.557 local terms energy: -187.448347 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -39.048 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -46.427 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: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -533.648910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.648910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.648910 (E_RNA) where: Base-Base interactions energy: -373.292 where: short stacking energy: -159.354 Base-Backbone interact. energy: -2.340 local terms energy: -158.016908 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -42.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -443.136280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.136280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.136280 (E_RNA) where: Base-Base interactions energy: -280.451 where: short stacking energy: -125.582 Base-Backbone interact. energy: -1.145 local terms energy: -161.540610 where: bonds (distance) C4'-P energy: -34.269 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -351.004127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.004127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.004127 (E_RNA) where: Base-Base interactions energy: -222.782 where: short stacking energy: -105.375 Base-Backbone interact. energy: 0.575 local terms energy: -128.796311 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -19.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -323.859492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.859492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.859492 (E_RNA) where: Base-Base interactions energy: -182.424 where: short stacking energy: -110.790 Base-Backbone interact. energy: -0.319 local terms energy: -141.115968 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -25.757 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: 249 Temperature: 1.350000 Total energy: -282.496970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.496970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.496970 (E_RNA) where: Base-Base interactions energy: -140.362 where: short stacking energy: -89.652 Base-Backbone interact. energy: 0.062 local terms energy: -142.196629 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -703.490909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.490909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.490909 (E_RNA) where: Base-Base interactions energy: -479.622 where: short stacking energy: -216.353 Base-Backbone interact. energy: -1.240 local terms energy: -222.628643 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -62.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -665.756657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.756657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.756657 (E_RNA) where: Base-Base interactions energy: -459.830 where: short stacking energy: -199.515 Base-Backbone interact. energy: -0.414 local terms energy: -205.512917 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -660.054378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.054378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.054378 (E_RNA) where: Base-Base interactions energy: -436.338 where: short stacking energy: -212.802 Base-Backbone interact. energy: -0.285 local terms energy: -223.430560 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -46.574 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -63.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -647.132210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.132210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.132210 (E_RNA) where: Base-Base interactions energy: -437.839 where: short stacking energy: -182.153 Base-Backbone interact. energy: -1.267 local terms energy: -208.025515 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -573.217754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.217754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.217754 (E_RNA) where: Base-Base interactions energy: -381.123 where: short stacking energy: -171.983 Base-Backbone interact. energy: -1.710 local terms energy: -190.384422 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -43.622 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: 250 Temperature: 1.150000 Total energy: -531.065868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.065868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.065868 (E_RNA) where: Base-Base interactions energy: -358.814 where: short stacking energy: -136.942 Base-Backbone interact. energy: -0.857 local terms energy: -171.395534 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -35.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -464.673782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.673782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.673782 (E_RNA) where: Base-Base interactions energy: -300.860 where: short stacking energy: -135.500 Base-Backbone interact. energy: 1.428 local terms energy: -165.241323 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -41.701 flat angles P-C4'-P energy: -29.288 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -321.582797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.582797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.582797 (E_RNA) where: Base-Base interactions energy: -185.467 where: short stacking energy: -84.684 Base-Backbone interact. energy: -0.621 local terms energy: -135.495533 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -10.049 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: 3 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -343.803091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.803091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.803091 (E_RNA) where: Base-Base interactions energy: -187.598 where: short stacking energy: -101.245 Base-Backbone interact. energy: 0.504 local terms energy: -156.709586 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -17.181 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: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -263.295425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.295425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.295425 (E_RNA) where: Base-Base interactions energy: -127.965 where: short stacking energy: -70.792 Base-Backbone interact. energy: -0.415 local terms energy: -134.915738 where: bonds (distance) C4'-P energy: -40.869 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -0.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -719.030054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.030054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.030054 (E_RNA) where: Base-Base interactions energy: -488.090 where: short stacking energy: -211.371 Base-Backbone interact. energy: -0.239 local terms energy: -230.701600 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -64.784 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: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -665.447804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.447804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.447804 (E_RNA) where: Base-Base interactions energy: -450.287 where: short stacking energy: -221.279 Base-Backbone interact. energy: -0.521 local terms energy: -214.640387 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -56.014 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: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -656.567648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.567648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.567648 (E_RNA) where: Base-Base interactions energy: -460.083 where: short stacking energy: -190.045 Base-Backbone interact. energy: -0.662 local terms energy: -195.821968 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -29.929 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -634.412819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.412819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.412819 (E_RNA) where: Base-Base interactions energy: -445.617 where: short stacking energy: -193.235 Base-Backbone interact. energy: 0.281 local terms energy: -189.076752 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -52.753 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: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -587.229873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.229873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.229873 (E_RNA) where: Base-Base interactions energy: -397.539 where: short stacking energy: -179.235 Base-Backbone interact. energy: -1.375 local terms energy: -188.316640 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -543.254969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.254969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.254969 (E_RNA) where: Base-Base interactions energy: -371.652 where: short stacking energy: -166.248 Base-Backbone interact. energy: -0.019 local terms energy: -171.584409 where: bonds (distance) C4'-P energy: -37.273 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -40.462 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -458.914164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.914164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.914164 (E_RNA) where: Base-Base interactions energy: -283.009 where: short stacking energy: -143.962 Base-Backbone interact. energy: 0.382 local terms energy: -176.287527 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -33.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -345.516757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.516757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.516757 (E_RNA) where: Base-Base interactions energy: -194.038 where: short stacking energy: -109.655 Base-Backbone interact. energy: -0.291 local terms energy: -151.187305 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -381.498688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.498688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.498688 (E_RNA) where: Base-Base interactions energy: -249.645 where: short stacking energy: -126.220 Base-Backbone interact. energy: 1.085 local terms energy: -132.938554 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -22.469 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: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -264.830169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.830169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.830169 (E_RNA) where: Base-Base interactions energy: -136.527 where: short stacking energy: -77.381 Base-Backbone interact. energy: 0.103 local terms energy: -128.405660 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -12.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -725.512297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.512297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.512297 (E_RNA) where: Base-Base interactions energy: -490.136 where: short stacking energy: -227.763 Base-Backbone interact. energy: -1.591 local terms energy: -233.785727 where: bonds (distance) C4'-P energy: -42.039 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -51.425 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -63.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -642.988439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.988439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.988439 (E_RNA) where: Base-Base interactions energy: -425.337 where: short stacking energy: -204.975 Base-Backbone interact. energy: -0.322 local terms energy: -217.329158 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -60.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -640.105831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.105831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.105831 (E_RNA) where: Base-Base interactions energy: -444.939 where: short stacking energy: -195.637 Base-Backbone interact. energy: -1.105 local terms energy: -194.062133 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -53.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -625.835863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.835863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.835863 (E_RNA) where: Base-Base interactions energy: -424.344 where: short stacking energy: -184.437 Base-Backbone interact. energy: -1.391 local terms energy: -200.101055 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -49.114 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: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -594.317459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.317459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.317459 (E_RNA) where: Base-Base interactions energy: -406.861 where: short stacking energy: -174.820 Base-Backbone interact. energy: -0.497 local terms energy: -186.959463 where: bonds (distance) C4'-P energy: -35.506 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -39.841 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: 252 Temperature: 1.150000 Total energy: -575.478717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.478717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.478717 (E_RNA) where: Base-Base interactions energy: -381.057 where: short stacking energy: -166.676 Base-Backbone interact. energy: 0.021 local terms energy: -194.442761 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -47.276 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: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -451.917821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.917821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.917821 (E_RNA) where: Base-Base interactions energy: -307.849 where: short stacking energy: -143.444 Base-Backbone interact. energy: 0.657 local terms energy: -144.726583 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -26.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -341.380398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.380398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.380398 (E_RNA) where: Base-Base interactions energy: -200.669 where: short stacking energy: -105.101 Base-Backbone interact. energy: -0.728 local terms energy: -139.982835 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -11.800 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: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -369.282701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.282701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.282701 (E_RNA) where: Base-Base interactions energy: -223.417 where: short stacking energy: -108.164 Base-Backbone interact. energy: -0.340 local terms energy: -145.525413 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -253.803294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.803294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.803294 (E_RNA) where: Base-Base interactions energy: -127.301 where: short stacking energy: -69.977 Base-Backbone interact. energy: 0.600 local terms energy: -127.102242 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -7.189 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: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -715.305315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.305315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.305315 (E_RNA) where: Base-Base interactions energy: -478.561 where: short stacking energy: -215.399 Base-Backbone interact. energy: -0.879 local terms energy: -235.865301 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -50.558 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -66.368 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: 253 Temperature: 0.950000 Total energy: -656.457865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.457865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.457865 (E_RNA) where: Base-Base interactions energy: -439.918 where: short stacking energy: -202.338 Base-Backbone interact. energy: -0.979 local terms energy: -215.561007 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -58.485 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: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -666.025939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.025939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.025939 (E_RNA) where: Base-Base interactions energy: -455.761 where: short stacking energy: -208.830 Base-Backbone interact. energy: -0.691 local terms energy: -209.574344 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -62.857 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: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -608.236932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.236932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.236932 (E_RNA) where: Base-Base interactions energy: -413.940 where: short stacking energy: -176.040 Base-Backbone interact. energy: -0.779 local terms energy: -193.517304 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -619.605062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.605062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.605062 (E_RNA) where: Base-Base interactions energy: -417.512 where: short stacking energy: -165.984 Base-Backbone interact. energy: -0.468 local terms energy: -201.625243 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -48.558 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: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -560.332471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.332471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.332471 (E_RNA) where: Base-Base interactions energy: -371.881 where: short stacking energy: -160.534 Base-Backbone interact. energy: 1.588 local terms energy: -190.038773 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -39.126 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -41.398 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: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -459.611734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.611734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.611734 (E_RNA) where: Base-Base interactions energy: -284.416 where: short stacking energy: -140.246 Base-Backbone interact. energy: -0.858 local terms energy: -174.337265 where: bonds (distance) C4'-P energy: -39.071 bonds (distance) P-C4' energy: -36.169 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -39.671 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: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -380.860161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.860161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.860161 (E_RNA) where: Base-Base interactions energy: -251.155 where: short stacking energy: -113.883 Base-Backbone interact. energy: 0.057 local terms energy: -129.762162 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -17.209 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: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -317.832188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.832188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.832188 (E_RNA) where: Base-Base interactions energy: -187.458 where: short stacking energy: -84.715 Base-Backbone interact. energy: -1.636 local terms energy: -128.738132 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -6.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -251.850020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.850020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.850020 (E_RNA) where: Base-Base interactions energy: -130.069 where: short stacking energy: -68.916 Base-Backbone interact. energy: -0.996 local terms energy: -120.784652 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -39.849 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: 3.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -716.531487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.531487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.531487 (E_RNA) where: Base-Base interactions energy: -488.904 where: short stacking energy: -212.006 Base-Backbone interact. energy: -1.823 local terms energy: -225.805191 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -62.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -675.563320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.563320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.563320 (E_RNA) where: Base-Base interactions energy: -461.670 where: short stacking energy: -185.391 Base-Backbone interact. energy: -0.275 local terms energy: -213.618162 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -47.182 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -52.195 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: 254 Temperature: 1.000000 Total energy: -640.881392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.881392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.881392 (E_RNA) where: Base-Base interactions energy: -430.131 where: short stacking energy: -200.378 Base-Backbone interact. energy: -0.416 local terms energy: -210.333879 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -56.659 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: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -592.339426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.339426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.339426 (E_RNA) where: Base-Base interactions energy: -406.327 where: short stacking energy: -172.894 Base-Backbone interact. energy: -0.822 local terms energy: -185.189504 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -579.043669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.043669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.043669 (E_RNA) where: Base-Base interactions energy: -383.460 where: short stacking energy: -181.727 Base-Backbone interact. energy: -1.072 local terms energy: -194.511130 where: bonds (distance) C4'-P energy: -34.282 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -43.825 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -578.389915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.389915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.389915 (E_RNA) where: Base-Base interactions energy: -384.058 where: short stacking energy: -166.601 Base-Backbone interact. energy: -0.888 local terms energy: -193.444334 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -49.764 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: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -415.097285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.097285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.097285 (E_RNA) where: Base-Base interactions energy: -254.132 where: short stacking energy: -119.706 Base-Backbone interact. energy: -0.191 local terms energy: -160.774350 where: bonds (distance) C4'-P energy: -36.396 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -27.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -416.123691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.123691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.123691 (E_RNA) where: Base-Base interactions energy: -248.891 where: short stacking energy: -110.259 Base-Backbone interact. energy: -0.183 local terms energy: -167.050482 where: bonds (distance) C4'-P energy: -37.340 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -29.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -338.269233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.269233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.269233 (E_RNA) where: Base-Base interactions energy: -201.457 where: short stacking energy: -98.750 Base-Backbone interact. energy: 0.726 local terms energy: -137.537717 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -34.913 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -17.396 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: 254 Temperature: 1.350000 Total energy: -223.912427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.912427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.912427 (E_RNA) where: Base-Base interactions energy: -113.446 where: short stacking energy: -61.158 Base-Backbone interact. energy: 0.172 local terms energy: -110.638456 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -38.014 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -18.881 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: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -709.348234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.348234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.348234 (E_RNA) where: Base-Base interactions energy: -489.564 where: short stacking energy: -214.935 Base-Backbone interact. energy: -0.824 local terms energy: -218.960321 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -61.857 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: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -660.709005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.709005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.709005 (E_RNA) where: Base-Base interactions energy: -451.186 where: short stacking energy: -204.220 Base-Backbone interact. energy: -0.068 local terms energy: -209.454903 where: bonds (distance) C4'-P energy: -36.029 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -45.557 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -59.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -644.379394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.379394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.379394 (E_RNA) where: Base-Base interactions energy: -443.398 where: short stacking energy: -179.871 Base-Backbone interact. energy: -0.310 local terms energy: -200.671155 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -52.546 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: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -583.594559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.594559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.594559 (E_RNA) where: Base-Base interactions energy: -405.175 where: short stacking energy: -177.915 Base-Backbone interact. energy: -2.454 local terms energy: -175.965884 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -588.467297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.467297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.467297 (E_RNA) where: Base-Base interactions energy: -392.991 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.158 local terms energy: -195.318373 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -48.326 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: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -563.718666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.718666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.718666 (E_RNA) where: Base-Base interactions energy: -372.536 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.417 local terms energy: -190.765604 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -419.021034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.021034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.021034 (E_RNA) where: Base-Base interactions energy: -245.625 where: short stacking energy: -124.729 Base-Backbone interact. energy: -0.017 local terms energy: -173.378560 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -31.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -449.337176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.337176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.337176 (E_RNA) where: Base-Base interactions energy: -273.020 where: short stacking energy: -136.172 Base-Backbone interact. energy: 0.549 local terms energy: -176.865817 where: bonds (distance) C4'-P energy: -40.135 bonds (distance) P-C4' energy: -38.276 flat angles C4'-P-C4' energy: -41.304 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -31.907 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: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -331.410776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.410776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.410776 (E_RNA) where: Base-Base interactions energy: -182.442 where: short stacking energy: -82.170 Base-Backbone interact. energy: 0.661 local terms energy: -149.629744 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -15.763 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: 255 Temperature: 1.350000 Total energy: -188.683132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.683132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.683132 (E_RNA) where: Base-Base interactions energy: -71.198 where: short stacking energy: -57.446 Base-Backbone interact. energy: -0.433 local terms energy: -117.051981 where: bonds (distance) C4'-P energy: -33.009 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -0.159 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: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -706.634152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.634152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.634152 (E_RNA) where: Base-Base interactions energy: -467.480 where: short stacking energy: -205.375 Base-Backbone interact. energy: -1.815 local terms energy: -237.339653 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -65.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -660.045560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.045560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.045560 (E_RNA) where: Base-Base interactions energy: -442.803 where: short stacking energy: -186.964 Base-Backbone interact. energy: 0.834 local terms energy: -218.076343 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -52.101 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -651.726321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.726321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.726321 (E_RNA) where: Base-Base interactions energy: -455.217 where: short stacking energy: -185.928 Base-Backbone interact. energy: -0.946 local terms energy: -195.563479 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -583.122319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.122319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.122319 (E_RNA) where: Base-Base interactions energy: -378.482 where: short stacking energy: -177.991 Base-Backbone interact. energy: -1.908 local terms energy: -202.732140 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -50.997 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: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -563.637534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.637534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.637534 (E_RNA) where: Base-Base interactions energy: -391.175 where: short stacking energy: -169.875 Base-Backbone interact. energy: -0.818 local terms energy: -171.644916 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -45.076 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: 256 Temperature: 1.150000 Total energy: -574.644772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.644772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.644772 (E_RNA) where: Base-Base interactions energy: -371.863 where: short stacking energy: -174.630 Base-Backbone interact. energy: -0.476 local terms energy: -202.305463 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -50.100 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: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -462.808567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.808567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.808567 (E_RNA) where: Base-Base interactions energy: -289.821 where: short stacking energy: -141.462 Base-Backbone interact. energy: 2.107 local terms energy: -175.094978 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -38.093 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -32.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -393.492713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.492713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.492713 (E_RNA) where: Base-Base interactions energy: -236.059 where: short stacking energy: -113.570 Base-Backbone interact. energy: -0.937 local terms energy: -156.496012 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -22.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -323.635649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.635649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.635649 (E_RNA) where: Base-Base interactions energy: -192.773 where: short stacking energy: -94.616 Base-Backbone interact. energy: -1.108 local terms energy: -129.754387 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -34.118 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -8.141 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: 256 Temperature: 1.350000 Total energy: -220.083651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.083651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.083651 (E_RNA) where: Base-Base interactions energy: -92.073 where: short stacking energy: -65.561 Base-Backbone interact. energy: -0.930 local terms energy: -127.080623 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -5.128 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: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -730.675465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.675465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.675465 (E_RNA) where: Base-Base interactions energy: -492.890 where: short stacking energy: -220.169 Base-Backbone interact. energy: -1.734 local terms energy: -236.051826 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -67.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -658.578647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.578647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.578647 (E_RNA) where: Base-Base interactions energy: -435.599 where: short stacking energy: -193.742 Base-Backbone interact. energy: -1.458 local terms energy: -221.522014 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -62.010 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: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -673.813456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.813456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.813456 (E_RNA) where: Base-Base interactions energy: -474.605 where: short stacking energy: -186.784 Base-Backbone interact. energy: 1.124 local terms energy: -200.331899 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -56.604 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: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -612.107138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.107138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.107138 (E_RNA) where: Base-Base interactions energy: -425.587 where: short stacking energy: -184.194 Base-Backbone interact. energy: -0.952 local terms energy: -185.567353 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -54.046 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: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -568.992632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.992632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.992632 (E_RNA) where: Base-Base interactions energy: -384.198 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.898 local terms energy: -183.895953 where: bonds (distance) C4'-P energy: -46.981 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -557.556242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.556242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.556242 (E_RNA) where: Base-Base interactions energy: -380.767 where: short stacking energy: -186.044 Base-Backbone interact. energy: -1.137 local terms energy: -175.652378 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -421.046402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.046402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.046402 (E_RNA) where: Base-Base interactions energy: -268.196 where: short stacking energy: -125.600 Base-Backbone interact. energy: -1.624 local terms energy: -151.226343 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -25.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -418.232472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.232472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.232472 (E_RNA) where: Base-Base interactions energy: -271.210 where: short stacking energy: -129.105 Base-Backbone interact. energy: 2.988 local terms energy: -150.010549 where: bonds (distance) C4'-P energy: -35.606 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -25.053 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: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -369.410745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.410745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.410745 (E_RNA) where: Base-Base interactions energy: -227.311 where: short stacking energy: -120.135 Base-Backbone interact. energy: 0.126 local terms energy: -142.225076 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -24.390 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: 257 Temperature: 1.350000 Total energy: -209.693856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.693856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.693856 (E_RNA) where: Base-Base interactions energy: -71.890 where: short stacking energy: -63.532 Base-Backbone interact. energy: -0.979 local terms energy: -136.824927 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -9.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -720.048280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.048280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.048280 (E_RNA) where: Base-Base interactions energy: -484.756 where: short stacking energy: -226.044 Base-Backbone interact. energy: -0.273 local terms energy: -235.019351 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -66.614 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: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -659.843374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.843374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.843374 (E_RNA) where: Base-Base interactions energy: -449.601 where: short stacking energy: -200.386 Base-Backbone interact. energy: -0.844 local terms energy: -209.397553 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -43.878 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -60.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -669.059886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.059886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.059886 (E_RNA) where: Base-Base interactions energy: -456.364 where: short stacking energy: -192.972 Base-Backbone interact. energy: -1.365 local terms energy: -211.330679 where: bonds (distance) C4'-P energy: -40.441 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -44.932 flat angles P-C4'-P energy: -30.217 tors. eta vs tors. theta energy: -54.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -630.180168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.180168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.180168 (E_RNA) where: Base-Base interactions energy: -434.412 where: short stacking energy: -176.996 Base-Backbone interact. energy: -2.620 local terms energy: -193.148283 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -53.324 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: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -625.432254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.432254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.432254 (E_RNA) where: Base-Base interactions energy: -419.119 where: short stacking energy: -185.431 Base-Backbone interact. energy: 0.569 local terms energy: -206.882393 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -45.281 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -55.747 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: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -554.226238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.226238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.226238 (E_RNA) where: Base-Base interactions energy: -360.260 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.534 local terms energy: -193.431852 where: bonds (distance) C4'-P energy: -39.770 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -422.525010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.525010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.525010 (E_RNA) where: Base-Base interactions energy: -251.441 where: short stacking energy: -122.724 Base-Backbone interact. energy: 2.175 local terms energy: -173.259548 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -28.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -394.629335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.629335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.629335 (E_RNA) where: Base-Base interactions energy: -239.902 where: short stacking energy: -117.591 Base-Backbone interact. energy: 1.361 local terms energy: -156.088020 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -39.073 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -35.372 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: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -360.773448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.773448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.773448 (E_RNA) where: Base-Base interactions energy: -224.232 where: short stacking energy: -120.377 Base-Backbone interact. energy: 1.324 local terms energy: -137.865867 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -28.032 tors. eta vs tors. theta energy: -25.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -231.984116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.984116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.984116 (E_RNA) where: Base-Base interactions energy: -89.315 where: short stacking energy: -67.076 Base-Backbone interact. energy: -0.162 local terms energy: -142.506647 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -12.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -712.800252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.800252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.800252 (E_RNA) where: Base-Base interactions energy: -472.914 where: short stacking energy: -209.846 Base-Backbone interact. energy: -0.096 local terms energy: -239.789887 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -61.679 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: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -678.901887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.901887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.901887 (E_RNA) where: Base-Base interactions energy: -473.987 where: short stacking energy: -201.858 Base-Backbone interact. energy: -0.493 local terms energy: -204.421781 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -645.898346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.898346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.898346 (E_RNA) where: Base-Base interactions energy: -436.724 where: short stacking energy: -193.864 Base-Backbone interact. energy: -0.475 local terms energy: -208.699228 where: bonds (distance) C4'-P energy: -40.856 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -643.923467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.923467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.923467 (E_RNA) where: Base-Base interactions energy: -432.489 where: short stacking energy: -185.659 Base-Backbone interact. energy: -0.519 local terms energy: -210.915386 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -54.870 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: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -588.737551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.737551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.737551 (E_RNA) where: Base-Base interactions energy: -386.537 where: short stacking energy: -170.846 Base-Backbone interact. energy: -1.310 local terms energy: -200.890846 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -53.008 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: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -553.523691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.523691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.523691 (E_RNA) where: Base-Base interactions energy: -372.672 where: short stacking energy: -159.301 Base-Backbone interact. energy: -0.605 local terms energy: -180.246708 where: bonds (distance) C4'-P energy: -34.305 bonds (distance) P-C4' energy: -40.376 flat angles C4'-P-C4' energy: -44.068 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -37.284 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: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -436.425968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.425968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.425968 (E_RNA) where: Base-Base interactions energy: -271.320 where: short stacking energy: -136.988 Base-Backbone interact. energy: 1.049 local terms energy: -166.155248 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -37.324 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: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -409.334126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.334126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.334126 (E_RNA) where: Base-Base interactions energy: -262.876 where: short stacking energy: -108.835 Base-Backbone interact. energy: -2.701 local terms energy: -143.756864 where: bonds (distance) C4'-P energy: -36.606 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -12.274 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: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -335.175344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.175344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.175344 (E_RNA) where: Base-Base interactions energy: -205.991 where: short stacking energy: -96.453 Base-Backbone interact. energy: 1.380 local terms energy: -130.563780 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -183.110316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.110316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.110316 (E_RNA) where: Base-Base interactions energy: -63.790 where: short stacking energy: -57.347 Base-Backbone interact. energy: 1.221 local terms energy: -120.541915 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -37.398 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -0.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -714.849457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.849457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.849457 (E_RNA) where: Base-Base interactions energy: -495.467 where: short stacking energy: -204.100 Base-Backbone interact. energy: -1.671 local terms energy: -217.711805 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -59.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -684.490204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.490204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.490204 (E_RNA) where: Base-Base interactions energy: -473.835 where: short stacking energy: -198.608 Base-Backbone interact. energy: -0.464 local terms energy: -210.190625 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -56.951 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: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -658.834212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.834212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.834212 (E_RNA) where: Base-Base interactions energy: -442.951 where: short stacking energy: -195.778 Base-Backbone interact. energy: -0.158 local terms energy: -215.724987 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -54.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -639.301952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.301952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.301952 (E_RNA) where: Base-Base interactions energy: -432.305 where: short stacking energy: -197.315 Base-Backbone interact. energy: -0.127 local terms energy: -206.869580 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -40.407 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -63.026 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: 260 Temperature: 1.100000 Total energy: -607.012258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.012258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.012258 (E_RNA) where: Base-Base interactions energy: -391.409 where: short stacking energy: -184.097 Base-Backbone interact. energy: 0.643 local terms energy: -216.246332 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -59.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -551.285059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.285059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.285059 (E_RNA) where: Base-Base interactions energy: -386.547 where: short stacking energy: -156.523 Base-Backbone interact. energy: 0.662 local terms energy: -165.400273 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -445.171840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.171840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.171840 (E_RNA) where: Base-Base interactions energy: -284.203 where: short stacking energy: -126.655 Base-Backbone interact. energy: -2.015 local terms energy: -158.953914 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -38.576 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -27.828 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: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -421.345952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.345952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.345952 (E_RNA) where: Base-Base interactions energy: -259.995 where: short stacking energy: -114.107 Base-Backbone interact. energy: -0.191 local terms energy: -161.160205 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -37.948 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -315.969645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.969645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.969645 (E_RNA) where: Base-Base interactions energy: -174.641 where: short stacking energy: -95.950 Base-Backbone interact. energy: 2.613 local terms energy: -143.941865 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -14.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -196.623107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.623107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.623107 (E_RNA) where: Base-Base interactions energy: -76.674 where: short stacking energy: -67.434 Base-Backbone interact. energy: 0.810 local terms energy: -120.759015 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: 5.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -722.135272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.135272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.135272 (E_RNA) where: Base-Base interactions energy: -496.177 where: short stacking energy: -217.212 Base-Backbone interact. energy: -2.081 local terms energy: -223.876842 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -60.533 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: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -672.338397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.338397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.338397 (E_RNA) where: Base-Base interactions energy: -471.922 where: short stacking energy: -191.850 Base-Backbone interact. energy: -1.532 local terms energy: -198.884600 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -648.041566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.041566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.041566 (E_RNA) where: Base-Base interactions energy: -451.533 where: short stacking energy: -200.484 Base-Backbone interact. energy: -0.558 local terms energy: -195.950057 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -52.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -604.263610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.263610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.263610 (E_RNA) where: Base-Base interactions energy: -394.227 where: short stacking energy: -188.902 Base-Backbone interact. energy: -0.361 local terms energy: -209.675881 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -609.542567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.542567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.542567 (E_RNA) where: Base-Base interactions energy: -408.241 where: short stacking energy: -174.732 Base-Backbone interact. energy: -0.525 local terms energy: -200.776621 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -55.704 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: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -550.201574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.201574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.201574 (E_RNA) where: Base-Base interactions energy: -365.441 where: short stacking energy: -162.887 Base-Backbone interact. energy: 0.016 local terms energy: -184.776465 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -37.005 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -440.338529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.338529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.338529 (E_RNA) where: Base-Base interactions energy: -290.664 where: short stacking energy: -122.047 Base-Backbone interact. energy: -0.791 local terms energy: -148.883436 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -38.368 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -17.660 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: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -459.602862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.602862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.602862 (E_RNA) where: Base-Base interactions energy: -302.109 where: short stacking energy: -146.501 Base-Backbone interact. energy: -0.479 local terms energy: -157.015564 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -329.149162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.149162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.149162 (E_RNA) where: Base-Base interactions energy: -186.266 where: short stacking energy: -89.464 Base-Backbone interact. energy: -0.368 local terms energy: -142.515213 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -10.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -190.965519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.965519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.965519 (E_RNA) where: Base-Base interactions energy: -61.235 where: short stacking energy: -54.712 Base-Backbone interact. energy: -0.444 local terms energy: -129.286015 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -2.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -710.078015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.078015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.078015 (E_RNA) where: Base-Base interactions energy: -473.349 where: short stacking energy: -216.701 Base-Backbone interact. energy: -0.821 local terms energy: -235.907692 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -48.203 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -63.552 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: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -678.839214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.839214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.839214 (E_RNA) where: Base-Base interactions energy: -475.692 where: short stacking energy: -197.153 Base-Backbone interact. energy: -0.276 local terms energy: -202.871424 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -52.396 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: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -646.659045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.659045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.659045 (E_RNA) where: Base-Base interactions energy: -442.570 where: short stacking energy: -190.807 Base-Backbone interact. energy: 1.627 local terms energy: -205.715853 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -60.101 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: 262 Temperature: 1.050000 Total energy: -594.480835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.480835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.480835 (E_RNA) where: Base-Base interactions energy: -392.493 where: short stacking energy: -183.817 Base-Backbone interact. energy: -0.207 local terms energy: -201.780504 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -33.507 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -53.871 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: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -582.063874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.063874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.063874 (E_RNA) where: Base-Base interactions energy: -394.645 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.997 local terms energy: -186.422108 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -43.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -589.171558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.171558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.171558 (E_RNA) where: Base-Base interactions energy: -391.106 where: short stacking energy: -179.828 Base-Backbone interact. energy: 1.272 local terms energy: -199.336845 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -49.238 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: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -458.207820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.207820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.207820 (E_RNA) where: Base-Base interactions energy: -292.054 where: short stacking energy: -126.555 Base-Backbone interact. energy: -0.841 local terms energy: -165.313426 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -39.290 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -416.411421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.411421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.411421 (E_RNA) where: Base-Base interactions energy: -260.489 where: short stacking energy: -100.493 Base-Backbone interact. energy: -1.180 local terms energy: -154.742621 where: bonds (distance) C4'-P energy: -37.434 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -13.798 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: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -337.035347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.035347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.035347 (E_RNA) where: Base-Base interactions energy: -201.487 where: short stacking energy: -99.503 Base-Backbone interact. energy: -1.513 local terms energy: -134.035140 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -7.223 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: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -171.277370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.277370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.277370 (E_RNA) where: Base-Base interactions energy: -56.279 where: short stacking energy: -47.088 Base-Backbone interact. energy: -0.671 local terms energy: -114.327298 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: 7.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -711.683684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.683684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.683684 (E_RNA) where: Base-Base interactions energy: -478.320 where: short stacking energy: -218.415 Base-Backbone interact. energy: -1.149 local terms energy: -232.214934 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -62.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -693.375971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.375971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.375971 (E_RNA) where: Base-Base interactions energy: -476.604 where: short stacking energy: -206.169 Base-Backbone interact. energy: -0.431 local terms energy: -216.341285 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -39.808 tors. eta vs tors. theta energy: -55.039 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: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -672.811439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.811439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.811439 (E_RNA) where: Base-Base interactions energy: -447.219 where: short stacking energy: -203.169 Base-Backbone interact. energy: -0.242 local terms energy: -225.351008 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -47.844 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -65.528 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: 263 Temperature: 1.050000 Total energy: -594.700253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.700253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.700253 (E_RNA) where: Base-Base interactions energy: -398.202 where: short stacking energy: -184.107 Base-Backbone interact. energy: -0.930 local terms energy: -195.567803 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -583.036616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.036616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.036616 (E_RNA) where: Base-Base interactions energy: -387.116 where: short stacking energy: -172.567 Base-Backbone interact. energy: 0.654 local terms energy: -196.574393 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -612.595631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.595631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.595631 (E_RNA) where: Base-Base interactions energy: -411.164 where: short stacking energy: -194.968 Base-Backbone interact. energy: -0.588 local terms energy: -200.843327 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -62.540 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: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -450.177160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.177160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.177160 (E_RNA) where: Base-Base interactions energy: -294.397 where: short stacking energy: -129.201 Base-Backbone interact. energy: -1.891 local terms energy: -153.889101 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -33.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -434.483128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.483128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.483128 (E_RNA) where: Base-Base interactions energy: -278.043 where: short stacking energy: -126.313 Base-Backbone interact. energy: -0.627 local terms energy: -155.812265 where: bonds (distance) C4'-P energy: -38.652 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -25.981 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: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -366.196740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.196740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.196740 (E_RNA) where: Base-Base interactions energy: -222.369 where: short stacking energy: -92.430 Base-Backbone interact. energy: -0.280 local terms energy: -143.548023 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -14.609 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: 263 Temperature: 1.350000 Total energy: -179.417088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.417088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.417088 (E_RNA) where: Base-Base interactions energy: -69.809 where: short stacking energy: -60.666 Base-Backbone interact. energy: -1.009 local terms energy: -108.599821 where: bonds (distance) C4'-P energy: -37.827 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -20.771 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: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -718.551667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.551667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.551667 (E_RNA) where: Base-Base interactions energy: -495.026 where: short stacking energy: -223.615 Base-Backbone interact. energy: -1.075 local terms energy: -222.450543 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -37.336 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -66.790 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: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -683.155788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.155788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.155788 (E_RNA) where: Base-Base interactions energy: -475.598 where: short stacking energy: -203.390 Base-Backbone interact. energy: -0.525 local terms energy: -207.032472 where: bonds (distance) C4'-P energy: -32.658 bonds (distance) P-C4' energy: -38.408 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -50.208 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: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -654.068478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.068478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.068478 (E_RNA) where: Base-Base interactions energy: -450.299 where: short stacking energy: -205.352 Base-Backbone interact. energy: -0.430 local terms energy: -203.339613 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -47.668 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -55.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -585.082645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.082645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.082645 (E_RNA) where: Base-Base interactions energy: -412.040 where: short stacking energy: -163.876 Base-Backbone interact. energy: -1.122 local terms energy: -171.920419 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -609.262527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.262527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.262527 (E_RNA) where: Base-Base interactions energy: -427.569 where: short stacking energy: -182.377 Base-Backbone interact. energy: 0.448 local terms energy: -182.142312 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -573.024782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.024782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.024782 (E_RNA) where: Base-Base interactions energy: -387.903 where: short stacking energy: -173.824 Base-Backbone interact. energy: -0.142 local terms energy: -184.980667 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -35.744 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -400.038601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.038601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.038601 (E_RNA) where: Base-Base interactions energy: -244.343 where: short stacking energy: -110.503 Base-Backbone interact. energy: 0.833 local terms energy: -156.528857 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -38.161 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -12.388 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: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -402.699955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.699955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.699955 (E_RNA) where: Base-Base interactions energy: -237.709 where: short stacking energy: -110.313 Base-Backbone interact. energy: 2.562 local terms energy: -167.553811 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -371.492113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.492113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.492113 (E_RNA) where: Base-Base interactions energy: -228.833 where: short stacking energy: -122.791 Base-Backbone interact. energy: -0.681 local terms energy: -141.978514 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -185.523159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.523159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.523159 (E_RNA) where: Base-Base interactions energy: -79.879 where: short stacking energy: -68.603 Base-Backbone interact. energy: 0.161 local terms energy: -105.804984 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: 9.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -709.725278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.725278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.725278 (E_RNA) where: Base-Base interactions energy: -484.700 where: short stacking energy: -206.008 Base-Backbone interact. energy: -1.707 local terms energy: -223.318715 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -31.166 tors. eta vs tors. theta energy: -65.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -671.984082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.984082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.984082 (E_RNA) where: Base-Base interactions energy: -458.937 where: short stacking energy: -185.465 Base-Backbone interact. energy: -0.582 local terms energy: -212.464250 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -56.918 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: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -668.903542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.903542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.903542 (E_RNA) where: Base-Base interactions energy: -449.402 where: short stacking energy: -205.377 Base-Backbone interact. energy: -0.517 local terms energy: -218.984228 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -62.352 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: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -596.832066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.832066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.832066 (E_RNA) where: Base-Base interactions energy: -414.558 where: short stacking energy: -170.279 Base-Backbone interact. energy: 3.238 local terms energy: -185.511288 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -37.750 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -604.469303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.469303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.469303 (E_RNA) where: Base-Base interactions energy: -415.653 where: short stacking energy: -176.584 Base-Backbone interact. energy: -0.359 local terms energy: -188.457037 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -35.982 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -53.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -537.148803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.148803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.148803 (E_RNA) where: Base-Base interactions energy: -355.691 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.813 local terms energy: -180.644467 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -22.775 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: 7, replica: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -413.627600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.627600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.627600 (E_RNA) where: Base-Base interactions energy: -262.078 where: short stacking energy: -127.164 Base-Backbone interact. energy: -0.363 local terms energy: -151.186848 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -30.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -429.206061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.206061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.206061 (E_RNA) where: Base-Base interactions energy: -282.627 where: short stacking energy: -121.837 Base-Backbone interact. energy: -0.807 local terms energy: -145.772005 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -38.132 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -27.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -309.487237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.487237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.487237 (E_RNA) where: Base-Base interactions energy: -180.102 where: short stacking energy: -93.379 Base-Backbone interact. energy: -0.891 local terms energy: -128.493906 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -27.625 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: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -194.294619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.294619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.294619 (E_RNA) where: Base-Base interactions energy: -69.970 where: short stacking energy: -64.029 Base-Backbone interact. energy: -0.917 local terms energy: -123.407840 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -4.338 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: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -716.516335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.516335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.516335 (E_RNA) where: Base-Base interactions energy: -496.365 where: short stacking energy: -225.361 Base-Backbone interact. energy: -0.048 local terms energy: -220.103758 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -45.901 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -65.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -690.793988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.793988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.793988 (E_RNA) where: Base-Base interactions energy: -480.515 where: short stacking energy: -188.297 Base-Backbone interact. energy: -0.980 local terms energy: -209.299125 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -52.938 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: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -673.294339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.294339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.294339 (E_RNA) where: Base-Base interactions energy: -460.969 where: short stacking energy: -204.434 Base-Backbone interact. energy: -0.500 local terms energy: -211.825434 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -60.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -598.067408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.067408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.067408 (E_RNA) where: Base-Base interactions energy: -413.625 where: short stacking energy: -174.189 Base-Backbone interact. energy: -0.486 local terms energy: -183.957179 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -42.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -610.717478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.717478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.717478 (E_RNA) where: Base-Base interactions energy: -411.663 where: short stacking energy: -178.421 Base-Backbone interact. energy: -0.520 local terms energy: -198.534273 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -49.434 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: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -541.243707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.243707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.243707 (E_RNA) where: Base-Base interactions energy: -360.848 where: short stacking energy: -146.072 Base-Backbone interact. energy: -0.766 local terms energy: -179.629683 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -35.814 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -39.468 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: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -428.848007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.848007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.848007 (E_RNA) where: Base-Base interactions energy: -279.308 where: short stacking energy: -113.452 Base-Backbone interact. energy: 1.165 local terms energy: -150.705311 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -17.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -353.131542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.131542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.131542 (E_RNA) where: Base-Base interactions energy: -207.273 where: short stacking energy: -98.644 Base-Backbone interact. energy: -0.713 local terms energy: -145.146261 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -17.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -355.292197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.292197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.292197 (E_RNA) where: Base-Base interactions energy: -207.163 where: short stacking energy: -108.635 Base-Backbone interact. energy: 3.635 local terms energy: -151.764685 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -22.765 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: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -173.209246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.209246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.209246 (E_RNA) where: Base-Base interactions energy: -75.028 where: short stacking energy: -67.142 Base-Backbone interact. energy: 3.372 local terms energy: -101.552549 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: 4.849 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: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -725.571339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.571339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.571339 (E_RNA) where: Base-Base interactions energy: -493.392 where: short stacking energy: -216.677 Base-Backbone interact. energy: 1.385 local terms energy: -233.564492 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -64.579 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: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -699.672187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.672187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.672187 (E_RNA) where: Base-Base interactions energy: -488.436 where: short stacking energy: -194.307 Base-Backbone interact. energy: -1.126 local terms energy: -210.110459 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -55.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -662.902205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.902205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.902205 (E_RNA) where: Base-Base interactions energy: -443.336 where: short stacking energy: -188.460 Base-Backbone interact. energy: -0.066 local terms energy: -219.500905 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -635.483556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.483556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.483556 (E_RNA) where: Base-Base interactions energy: -428.626 where: short stacking energy: -176.440 Base-Backbone interact. energy: -0.052 local terms energy: -206.805848 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -39.928 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -586.110789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.110789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.110789 (E_RNA) where: Base-Base interactions energy: -401.501 where: short stacking energy: -164.350 Base-Backbone interact. energy: -1.533 local terms energy: -183.077218 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -586.176554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.176554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.176554 (E_RNA) where: Base-Base interactions energy: -419.141 where: short stacking energy: -171.454 Base-Backbone interact. energy: -0.377 local terms energy: -166.657780 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -45.162 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: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -437.402053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.402053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.402053 (E_RNA) where: Base-Base interactions energy: -289.214 where: short stacking energy: -122.640 Base-Backbone interact. energy: 0.277 local terms energy: -148.465060 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -21.827 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: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -375.840141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.840141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.840141 (E_RNA) where: Base-Base interactions energy: -221.517 where: short stacking energy: -113.284 Base-Backbone interact. energy: 0.396 local terms energy: -154.719013 where: bonds (distance) C4'-P energy: -33.924 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -22.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -317.888804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.888804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.888804 (E_RNA) where: Base-Base interactions energy: -172.182 where: short stacking energy: -95.344 Base-Backbone interact. energy: -0.748 local terms energy: -144.959200 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -17.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -187.793103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.793103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.793103 (E_RNA) where: Base-Base interactions energy: -86.266 where: short stacking energy: -66.902 Base-Backbone interact. energy: 1.816 local terms energy: -103.343003 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -36.095 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: 2.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -732.172614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.172614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.172614 (E_RNA) where: Base-Base interactions energy: -497.014 where: short stacking energy: -220.914 Base-Backbone interact. energy: -1.436 local terms energy: -233.722661 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -43.962 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -67.571 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: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -691.492217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.492217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.492217 (E_RNA) where: Base-Base interactions energy: -480.720 where: short stacking energy: -190.012 Base-Backbone interact. energy: -0.860 local terms energy: -209.912070 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -39.123 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -53.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -656.578974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.578974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.578974 (E_RNA) where: Base-Base interactions energy: -451.263 where: short stacking energy: -196.850 Base-Backbone interact. energy: -1.116 local terms energy: -204.199712 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -57.581 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: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -639.233634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.233634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.233634 (E_RNA) where: Base-Base interactions energy: -437.203 where: short stacking energy: -198.875 Base-Backbone interact. energy: 0.378 local terms energy: -202.409129 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -58.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -600.135581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.135581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.135581 (E_RNA) where: Base-Base interactions energy: -396.719 where: short stacking energy: -173.597 Base-Backbone interact. energy: -1.700 local terms energy: -201.716147 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -37.674 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -53.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -521.448650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.448650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.448650 (E_RNA) where: Base-Base interactions energy: -343.472 where: short stacking energy: -135.722 Base-Backbone interact. energy: -0.102 local terms energy: -177.874295 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -440.842010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.842010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.842010 (E_RNA) where: Base-Base interactions energy: -266.843 where: short stacking energy: -130.436 Base-Backbone interact. energy: -0.160 local terms energy: -173.839514 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -40.288 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -29.112 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: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -393.435116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.435116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.435116 (E_RNA) where: Base-Base interactions energy: -245.598 where: short stacking energy: -103.979 Base-Backbone interact. energy: -0.310 local terms energy: -147.526850 where: bonds (distance) C4'-P energy: -42.667 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -203.002441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.002441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.002441 (E_RNA) where: Base-Base interactions energy: -89.041 where: short stacking energy: -52.873 Base-Backbone interact. energy: 4.116 local terms energy: -118.077573 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: 6.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -302.111905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.111905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.111905 (E_RNA) where: Base-Base interactions energy: -183.958 where: short stacking energy: -97.012 Base-Backbone interact. energy: -0.258 local terms energy: -117.895140 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -10.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -721.394611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.394611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.394611 (E_RNA) where: Base-Base interactions energy: -493.111 where: short stacking energy: -215.353 Base-Backbone interact. energy: -1.724 local terms energy: -226.559752 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -38.578 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -38.350 tors. eta vs tors. theta energy: -66.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -689.019820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.019820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.019820 (E_RNA) where: Base-Base interactions energy: -477.895 where: short stacking energy: -193.304 Base-Backbone interact. energy: -1.117 local terms energy: -210.007979 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -56.884 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: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -649.515828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.515828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.515828 (E_RNA) where: Base-Base interactions energy: -437.004 where: short stacking energy: -185.318 Base-Backbone interact. energy: -0.111 local terms energy: -212.401207 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -624.112393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.112393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.112393 (E_RNA) where: Base-Base interactions energy: -431.080 where: short stacking energy: -185.198 Base-Backbone interact. energy: -0.219 local terms energy: -192.813575 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -38.640 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -57.467 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: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -609.904867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.904867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.904867 (E_RNA) where: Base-Base interactions energy: -414.794 where: short stacking energy: -170.384 Base-Backbone interact. energy: -0.093 local terms energy: -195.017344 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -44.734 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -505.906853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.906853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.906853 (E_RNA) where: Base-Base interactions energy: -341.511 where: short stacking energy: -147.838 Base-Backbone interact. energy: 0.155 local terms energy: -164.550763 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -28.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -412.420556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.420556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.420556 (E_RNA) where: Base-Base interactions energy: -255.078 where: short stacking energy: -121.407 Base-Backbone interact. energy: -0.756 local terms energy: -156.586229 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -401.169833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.169833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.169833 (E_RNA) where: Base-Base interactions energy: -246.432 where: short stacking energy: -105.115 Base-Backbone interact. energy: -0.129 local terms energy: -154.609214 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -16.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -210.079036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.079036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.079036 (E_RNA) where: Base-Base interactions energy: -78.836 where: short stacking energy: -57.460 Base-Backbone interact. energy: -1.598 local terms energy: -129.645359 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -5.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -283.440811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.440811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.440811 (E_RNA) where: Base-Base interactions energy: -174.495 where: short stacking energy: -82.177 Base-Backbone interact. energy: 1.615 local terms energy: -110.560821 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -2.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -720.876461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.876461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.876461 (E_RNA) where: Base-Base interactions energy: -493.735 where: short stacking energy: -213.564 Base-Backbone interact. energy: -0.488 local terms energy: -226.654174 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -66.956 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: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -685.251806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.251806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.251806 (E_RNA) where: Base-Base interactions energy: -474.212 where: short stacking energy: -202.539 Base-Backbone interact. energy: -0.055 local terms energy: -210.985174 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -57.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -663.405523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.405523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.405523 (E_RNA) where: Base-Base interactions energy: -441.670 where: short stacking energy: -209.458 Base-Backbone interact. energy: -0.071 local terms energy: -221.664365 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -61.702 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: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -645.147175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.147175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.147175 (E_RNA) where: Base-Base interactions energy: -435.550 where: short stacking energy: -195.638 Base-Backbone interact. energy: -0.111 local terms energy: -209.485900 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -55.288 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: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -619.182407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.182407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.182407 (E_RNA) where: Base-Base interactions energy: -426.649 where: short stacking energy: -192.544 Base-Backbone interact. energy: -0.492 local terms energy: -192.041903 where: bonds (distance) C4'-P energy: -36.304 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -53.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -483.812652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.812652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.812652 (E_RNA) where: Base-Base interactions energy: -318.801 where: short stacking energy: -144.517 Base-Backbone interact. energy: -1.615 local terms energy: -163.395875 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -30.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -416.067516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.067516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.067516 (E_RNA) where: Base-Base interactions energy: -267.190 where: short stacking energy: -120.552 Base-Backbone interact. energy: -1.003 local terms energy: -147.874714 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -27.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -381.688626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.688626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.688626 (E_RNA) where: Base-Base interactions energy: -218.754 where: short stacking energy: -108.548 Base-Backbone interact. energy: -0.616 local terms energy: -162.319039 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -12.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -316.915543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.915543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.915543 (E_RNA) where: Base-Base interactions energy: -171.955 where: short stacking energy: -96.597 Base-Backbone interact. energy: 0.743 local terms energy: -145.703790 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -221.420194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.420194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.420194 (E_RNA) where: Base-Base interactions energy: -107.102 where: short stacking energy: -70.610 Base-Backbone interact. energy: -0.695 local terms energy: -113.622887 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: 7.431 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: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -721.825966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.825966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.825966 (E_RNA) where: Base-Base interactions energy: -491.964 where: short stacking energy: -228.101 Base-Backbone interact. energy: -1.128 local terms energy: -228.734157 where: bonds (distance) C4'-P energy: -44.940 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -66.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -665.486255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.486255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.486255 (E_RNA) where: Base-Base interactions energy: -447.377 where: short stacking energy: -201.314 Base-Backbone interact. energy: 0.461 local terms energy: -218.570299 where: bonds (distance) C4'-P energy: -40.579 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -58.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -667.203643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.203643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.203643 (E_RNA) where: Base-Base interactions energy: -469.032 where: short stacking energy: -191.696 Base-Backbone interact. energy: -0.344 local terms energy: -197.828494 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -37.845 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -58.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -624.342525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.342525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.342525 (E_RNA) where: Base-Base interactions energy: -425.738 where: short stacking energy: -186.404 Base-Backbone interact. energy: -0.591 local terms energy: -198.014110 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -29.202 tors. eta vs tors. theta energy: -56.546 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: 271 Temperature: 1.100000 Total energy: -617.411477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.411477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.411477 (E_RNA) where: Base-Base interactions energy: -432.955 where: short stacking energy: -178.641 Base-Backbone interact. energy: -0.263 local terms energy: -184.194329 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -495.549788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.549788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.549788 (E_RNA) where: Base-Base interactions energy: -326.387 where: short stacking energy: -143.844 Base-Backbone interact. energy: -1.433 local terms energy: -167.729280 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -38.278 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -26.532 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: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -389.133598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.133598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.133598 (E_RNA) where: Base-Base interactions energy: -233.749 where: short stacking energy: -114.495 Base-Backbone interact. energy: -0.896 local terms energy: -154.488199 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -18.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -385.182269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.182269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.182269 (E_RNA) where: Base-Base interactions energy: -220.999 where: short stacking energy: -106.087 Base-Backbone interact. energy: -0.355 local terms energy: -163.827966 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -16.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -276.522612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.522612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.522612 (E_RNA) where: Base-Base interactions energy: -146.150 where: short stacking energy: -81.941 Base-Backbone interact. energy: 1.477 local terms energy: -131.849918 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -5.978 tors. eta vs tors. theta energy: -13.642 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: 271 Temperature: 1.350000 Total energy: -193.749078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.749078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.749078 (E_RNA) where: Base-Base interactions energy: -75.774 where: short stacking energy: -49.073 Base-Backbone interact. energy: 0.412 local terms energy: -118.386749 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: 2.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -682.399504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.399504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.399504 (E_RNA) where: Base-Base interactions energy: -463.682 where: short stacking energy: -219.312 Base-Backbone interact. energy: -0.062 local terms energy: -218.655043 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -62.316 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: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -702.227066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.227066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.227066 (E_RNA) where: Base-Base interactions energy: -470.797 where: short stacking energy: -209.925 Base-Backbone interact. energy: -2.028 local terms energy: -229.401206 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -37.789 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -67.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -659.059134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.059134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.059134 (E_RNA) where: Base-Base interactions energy: -449.206 where: short stacking energy: -198.617 Base-Backbone interact. energy: -2.164 local terms energy: -207.688569 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -47.131 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -57.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -615.931994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.931994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.931994 (E_RNA) where: Base-Base interactions energy: -436.263 where: short stacking energy: -185.740 Base-Backbone interact. energy: 2.773 local terms energy: -182.442072 where: bonds (distance) C4'-P energy: -36.596 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -56.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -645.665999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.665999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.665999 (E_RNA) where: Base-Base interactions energy: -444.450 where: short stacking energy: -201.959 Base-Backbone interact. energy: -0.370 local terms energy: -200.845999 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -38.831 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -58.846 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: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -479.975094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.975094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.975094 (E_RNA) where: Base-Base interactions energy: -317.175 where: short stacking energy: -136.447 Base-Backbone interact. energy: -0.674 local terms energy: -162.125680 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -428.327409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.327409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.327409 (E_RNA) where: Base-Base interactions energy: -268.795 where: short stacking energy: -126.521 Base-Backbone interact. energy: -1.912 local terms energy: -157.620972 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -359.294820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.294820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.294820 (E_RNA) where: Base-Base interactions energy: -219.390 where: short stacking energy: -107.594 Base-Backbone interact. energy: -1.883 local terms energy: -138.022148 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -282.354062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.354062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.354062 (E_RNA) where: Base-Base interactions energy: -148.421 where: short stacking energy: -70.973 Base-Backbone interact. energy: 0.594 local terms energy: -134.527744 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -5.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -185.759396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.759396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.759396 (E_RNA) where: Base-Base interactions energy: -70.556 where: short stacking energy: -62.781 Base-Backbone interact. energy: 0.314 local terms energy: -115.517888 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -6.463 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: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -685.521867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.521867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.521867 (E_RNA) where: Base-Base interactions energy: -459.730 where: short stacking energy: -224.394 Base-Backbone interact. energy: -0.411 local terms energy: -225.380807 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -31.221 tors. eta vs tors. theta energy: -63.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -684.103745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.103745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.103745 (E_RNA) where: Base-Base interactions energy: -469.350 where: short stacking energy: -206.036 Base-Backbone interact. energy: -1.210 local terms energy: -213.543771 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -56.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -689.440550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.440550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.440550 (E_RNA) where: Base-Base interactions energy: -471.120 where: short stacking energy: -210.913 Base-Backbone interact. energy: -2.107 local terms energy: -216.213649 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -45.287 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -66.668 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: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -645.410637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.410637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.410637 (E_RNA) where: Base-Base interactions energy: -444.930 where: short stacking energy: -208.485 Base-Backbone interact. energy: 1.448 local terms energy: -201.929285 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -56.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -618.653585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.653585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.653585 (E_RNA) where: Base-Base interactions energy: -424.749 where: short stacking energy: -183.806 Base-Backbone interact. energy: -0.069 local terms energy: -193.836534 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -483.918535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.918535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.918535 (E_RNA) where: Base-Base interactions energy: -317.869 where: short stacking energy: -154.333 Base-Backbone interact. energy: -0.515 local terms energy: -165.533915 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -39.085 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: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -401.164641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.164641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.164641 (E_RNA) where: Base-Base interactions energy: -241.729 where: short stacking energy: -114.261 Base-Backbone interact. energy: 0.008 local terms energy: -159.443667 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -39.603 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -394.200825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.200825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.200825 (E_RNA) where: Base-Base interactions energy: -244.028 where: short stacking energy: -130.268 Base-Backbone interact. energy: -0.085 local terms energy: -150.087496 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -36.629 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -29.129 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: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -316.933279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.933279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.933279 (E_RNA) where: Base-Base interactions energy: -174.495 where: short stacking energy: -100.020 Base-Backbone interact. energy: -0.639 local terms energy: -141.799220 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -35.219 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -4.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -185.359888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.359888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.359888 (E_RNA) where: Base-Base interactions energy: -65.678 where: short stacking energy: -55.079 Base-Backbone interact. energy: 2.657 local terms energy: -122.338366 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: 4.824 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: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -690.676243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.676243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.676243 (E_RNA) where: Base-Base interactions energy: -477.413 where: short stacking energy: -208.059 Base-Backbone interact. energy: -0.686 local terms energy: -212.577510 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -50.346 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -59.558 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: 274 Temperature: 0.950000 Total energy: -671.856185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.856185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.856185 (E_RNA) where: Base-Base interactions energy: -445.277 where: short stacking energy: -210.451 Base-Backbone interact. energy: -0.367 local terms energy: -226.212752 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -58.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -690.246425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.246425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.246425 (E_RNA) where: Base-Base interactions energy: -466.442 where: short stacking energy: -181.639 Base-Backbone interact. energy: 0.226 local terms energy: -224.030167 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -40.879 tors. eta vs tors. theta energy: -57.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -633.552319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.552319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.552319 (E_RNA) where: Base-Base interactions energy: -431.173 where: short stacking energy: -191.187 Base-Backbone interact. energy: -0.984 local terms energy: -201.395226 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -45.719 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -612.239513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.239513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.239513 (E_RNA) where: Base-Base interactions energy: -423.712 where: short stacking energy: -168.889 Base-Backbone interact. energy: -0.678 local terms energy: -187.850003 where: bonds (distance) C4'-P energy: -32.297 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -53.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -481.889695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.889695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.889695 (E_RNA) where: Base-Base interactions energy: -316.138 where: short stacking energy: -141.368 Base-Backbone interact. energy: -0.474 local terms energy: -165.278379 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -40.533 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -32.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -426.980470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.980470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.980470 (E_RNA) where: Base-Base interactions energy: -268.593 where: short stacking energy: -139.271 Base-Backbone interact. energy: 0.272 local terms energy: -158.658885 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -36.508 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -26.652 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: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -396.835652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.835652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.835652 (E_RNA) where: Base-Base interactions energy: -252.324 where: short stacking energy: -107.283 Base-Backbone interact. energy: -0.431 local terms energy: -144.080278 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -15.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -291.786978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.786978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.786978 (E_RNA) where: Base-Base interactions energy: -164.091 where: short stacking energy: -79.102 Base-Backbone interact. energy: -0.568 local terms energy: -127.128681 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -10.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -179.768678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.768678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.768678 (E_RNA) where: Base-Base interactions energy: -55.461 where: short stacking energy: -55.639 Base-Backbone interact. energy: -0.496 local terms energy: -123.811912 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: 1.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -700.025259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.025259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.025259 (E_RNA) where: Base-Base interactions energy: -480.824 where: short stacking energy: -212.173 Base-Backbone interact. energy: -1.273 local terms energy: -217.928673 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -45.440 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -58.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -713.995354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.995354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.995354 (E_RNA) where: Base-Base interactions energy: -493.411 where: short stacking energy: -211.357 Base-Backbone interact. energy: -0.518 local terms energy: -220.066527 where: bonds (distance) C4'-P energy: -39.386 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -48.353 flat angles P-C4'-P energy: -29.208 tors. eta vs tors. theta energy: -67.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -660.144684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.144684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.144684 (E_RNA) where: Base-Base interactions energy: -447.071 where: short stacking energy: -194.388 Base-Backbone interact. energy: -0.022 local terms energy: -213.052099 where: bonds (distance) C4'-P energy: -36.213 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -58.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -643.592690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.592690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.592690 (E_RNA) where: Base-Base interactions energy: -427.180 where: short stacking energy: -188.577 Base-Backbone interact. energy: -0.264 local terms energy: -216.149259 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -65.821 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: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -609.517947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.517947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.517947 (E_RNA) where: Base-Base interactions energy: -416.309 where: short stacking energy: -171.585 Base-Backbone interact. energy: 0.837 local terms energy: -194.046071 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -51.434 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: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -445.409480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.409480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.409480 (E_RNA) where: Base-Base interactions energy: -282.811 where: short stacking energy: -142.770 Base-Backbone interact. energy: -1.024 local terms energy: -161.574098 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -479.506084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.506084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.506084 (E_RNA) where: Base-Base interactions energy: -312.840 where: short stacking energy: -136.044 Base-Backbone interact. energy: 0.482 local terms energy: -167.148414 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -39.670 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -398.127923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.127923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.127923 (E_RNA) where: Base-Base interactions energy: -233.495 where: short stacking energy: -111.776 Base-Backbone interact. energy: -0.463 local terms energy: -164.169509 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -39.019 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -27.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -284.375686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.375686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.375686 (E_RNA) where: Base-Base interactions energy: -138.020 where: short stacking energy: -77.933 Base-Backbone interact. energy: 1.098 local terms energy: -147.453632 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -9.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -170.051273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.051273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.051273 (E_RNA) where: Base-Base interactions energy: -75.616 where: short stacking energy: -65.074 Base-Backbone interact. energy: -0.647 local terms energy: -93.788846 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: 8.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -729.546055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.546055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.546055 (E_RNA) where: Base-Base interactions energy: -496.974 where: short stacking energy: -216.141 Base-Backbone interact. energy: 0.927 local terms energy: -233.498790 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -45.848 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -71.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -678.451155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.451155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.451155 (E_RNA) where: Base-Base interactions energy: -472.820 where: short stacking energy: -199.480 Base-Backbone interact. energy: -0.942 local terms energy: -204.689432 where: bonds (distance) C4'-P energy: -37.010 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -55.605 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: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -657.864181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.864181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.864181 (E_RNA) where: Base-Base interactions energy: -442.408 where: short stacking energy: -194.993 Base-Backbone interact. energy: -0.117 local terms energy: -215.339298 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -55.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -640.249791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.249791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.249791 (E_RNA) where: Base-Base interactions energy: -430.920 where: short stacking energy: -191.687 Base-Backbone interact. energy: -0.214 local terms energy: -209.116302 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -56.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -624.926594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.926594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.926594 (E_RNA) where: Base-Base interactions energy: -426.909 where: short stacking energy: -191.969 Base-Backbone interact. energy: -2.198 local terms energy: -195.818980 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -56.914 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: 276 Temperature: 1.150000 Total energy: -418.383718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.383718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.383718 (E_RNA) where: Base-Base interactions energy: -277.583 where: short stacking energy: -126.585 Base-Backbone interact. energy: -0.427 local terms energy: -140.373713 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -35.869 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -21.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -457.616721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.616721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.616721 (E_RNA) where: Base-Base interactions energy: -292.803 where: short stacking energy: -128.929 Base-Backbone interact. energy: -0.506 local terms energy: -164.308106 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -31.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -402.769655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.769655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.769655 (E_RNA) where: Base-Base interactions energy: -258.628 where: short stacking energy: -127.287 Base-Backbone interact. energy: -0.182 local terms energy: -143.960227 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -34.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -324.611224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.611224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.611224 (E_RNA) where: Base-Base interactions energy: -197.621 where: short stacking energy: -111.575 Base-Backbone interact. energy: -0.545 local terms energy: -126.444917 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -11.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -193.016784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.016784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.016784 (E_RNA) where: Base-Base interactions energy: -74.505 where: short stacking energy: -60.484 Base-Backbone interact. energy: 0.541 local terms energy: -119.052347 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: 4.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -709.913481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.913481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.913481 (E_RNA) where: Base-Base interactions energy: -492.420 where: short stacking energy: -220.786 Base-Backbone interact. energy: 0.766 local terms energy: -218.259747 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -67.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -669.596198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.596198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.596198 (E_RNA) where: Base-Base interactions energy: -465.018 where: short stacking energy: -206.213 Base-Backbone interact. energy: -0.882 local terms energy: -203.696483 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -54.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -666.909739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.909739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.909739 (E_RNA) where: Base-Base interactions energy: -459.691 where: short stacking energy: -214.765 Base-Backbone interact. energy: 1.978 local terms energy: -209.196875 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -59.994 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: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -636.554292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.554292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.554292 (E_RNA) where: Base-Base interactions energy: -448.809 where: short stacking energy: -170.783 Base-Backbone interact. energy: -0.840 local terms energy: -186.905061 where: bonds (distance) C4'-P energy: -34.425 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -53.983 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: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -602.306838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.306838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.306838 (E_RNA) where: Base-Base interactions energy: -415.068 where: short stacking energy: -181.484 Base-Backbone interact. energy: -0.217 local terms energy: -187.021337 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -440.923903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.923903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.923903 (E_RNA) where: Base-Base interactions energy: -285.986 where: short stacking energy: -149.267 Base-Backbone interact. energy: -0.394 local terms energy: -154.544084 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -446.820720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.820720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.820720 (E_RNA) where: Base-Base interactions energy: -288.215 where: short stacking energy: -122.368 Base-Backbone interact. energy: -0.006 local terms energy: -158.599084 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -37.289 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -26.943 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: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -386.408591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.408591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.408591 (E_RNA) where: Base-Base interactions energy: -245.582 where: short stacking energy: -109.257 Base-Backbone interact. energy: -0.596 local terms energy: -140.229718 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -17.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -321.225097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.225097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.225097 (E_RNA) where: Base-Base interactions energy: -175.555 where: short stacking energy: -98.644 Base-Backbone interact. energy: 5.689 local terms energy: -151.358787 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -16.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -195.072893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.072893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.072893 (E_RNA) where: Base-Base interactions energy: -62.791 where: short stacking energy: -56.682 Base-Backbone interact. energy: -0.505 local terms energy: -131.776804 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: 1.838 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: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -725.573533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.573533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.573533 (E_RNA) where: Base-Base interactions energy: -494.202 where: short stacking energy: -220.655 Base-Backbone interact. energy: 0.022 local terms energy: -231.393515 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -71.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -667.081811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.081811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.081811 (E_RNA) where: Base-Base interactions energy: -454.853 where: short stacking energy: -190.148 Base-Backbone interact. energy: -1.370 local terms energy: -210.859414 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -41.497 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -636.989302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.989302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.989302 (E_RNA) where: Base-Base interactions energy: -433.806 where: short stacking energy: -188.467 Base-Backbone interact. energy: -0.043 local terms energy: -203.140641 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -55.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -640.502672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.502672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.502672 (E_RNA) where: Base-Base interactions energy: -444.694 where: short stacking energy: -199.619 Base-Backbone interact. energy: -1.089 local terms energy: -194.720441 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -57.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -643.816112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.816112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.816112 (E_RNA) where: Base-Base interactions energy: -439.139 where: short stacking energy: -194.628 Base-Backbone interact. energy: -0.139 local terms energy: -204.537952 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -37.694 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -59.010 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: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -481.793765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.793765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.793765 (E_RNA) where: Base-Base interactions energy: -302.551 where: short stacking energy: -136.397 Base-Backbone interact. energy: -1.028 local terms energy: -178.214412 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -30.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -454.430807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.430807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.430807 (E_RNA) where: Base-Base interactions energy: -302.074 where: short stacking energy: -120.613 Base-Backbone interact. energy: -0.370 local terms energy: -151.987560 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -23.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -380.203383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.203383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.203383 (E_RNA) where: Base-Base interactions energy: -232.077 where: short stacking energy: -113.882 Base-Backbone interact. energy: -0.208 local terms energy: -147.919330 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -18.419 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: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -348.230675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.230675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.230675 (E_RNA) where: Base-Base interactions energy: -221.878 where: short stacking energy: -100.086 Base-Backbone interact. energy: -0.395 local terms energy: -125.958217 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -16.643 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: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -201.192929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.192929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.192929 (E_RNA) where: Base-Base interactions energy: -82.709 where: short stacking energy: -62.304 Base-Backbone interact. energy: -0.556 local terms energy: -117.928018 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -38.577 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -9.695 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: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -728.471466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.471466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.471466 (E_RNA) where: Base-Base interactions energy: -494.583 where: short stacking energy: -223.767 Base-Backbone interact. energy: -1.873 local terms energy: -232.015075 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -70.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -686.139451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.139451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.139451 (E_RNA) where: Base-Base interactions energy: -472.667 where: short stacking energy: -192.878 Base-Backbone interact. energy: 0.176 local terms energy: -213.648787 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -48.908 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -53.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -647.012391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.012391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.012391 (E_RNA) where: Base-Base interactions energy: -436.664 where: short stacking energy: -190.464 Base-Backbone interact. energy: -0.157 local terms energy: -210.192107 where: bonds (distance) C4'-P energy: -35.397 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -36.175 tors. eta vs tors. theta energy: -51.863 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: 279 Temperature: 1.050000 Total energy: -655.697921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.697921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.697921 (E_RNA) where: Base-Base interactions energy: -441.529 where: short stacking energy: -199.169 Base-Backbone interact. energy: -0.417 local terms energy: -213.752027 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -56.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -612.852486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.852486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.852486 (E_RNA) where: Base-Base interactions energy: -408.738 where: short stacking energy: -189.573 Base-Backbone interact. energy: 1.912 local terms energy: -206.027182 where: bonds (distance) C4'-P energy: -39.061 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -57.008 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: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -462.010797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.010797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.010797 (E_RNA) where: Base-Base interactions energy: -303.345 where: short stacking energy: -142.675 Base-Backbone interact. energy: 2.035 local terms energy: -160.700773 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -30.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -440.450622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.450622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.450622 (E_RNA) where: Base-Base interactions energy: -291.834 where: short stacking energy: -138.150 Base-Backbone interact. energy: -1.239 local terms energy: -147.377427 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -28.363 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: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -417.448026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.448026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.448026 (E_RNA) where: Base-Base interactions energy: -256.014 where: short stacking energy: -127.088 Base-Backbone interact. energy: -2.176 local terms energy: -159.258982 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -30.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -310.132325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.132325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.132325 (E_RNA) where: Base-Base interactions energy: -166.860 where: short stacking energy: -77.964 Base-Backbone interact. energy: -3.123 local terms energy: -140.149005 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -14.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -196.787497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.787497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.787497 (E_RNA) where: Base-Base interactions energy: -85.852 where: short stacking energy: -63.055 Base-Backbone interact. energy: -0.629 local terms energy: -110.306094 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: 7.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -724.353442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.353442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.353442 (E_RNA) where: Base-Base interactions energy: -497.929 where: short stacking energy: -211.864 Base-Backbone interact. energy: -1.053 local terms energy: -225.371470 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -63.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -697.000673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.000673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.000673 (E_RNA) where: Base-Base interactions energy: -473.158 where: short stacking energy: -214.216 Base-Backbone interact. energy: -0.889 local terms energy: -222.953260 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -57.238 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: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -655.563532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.563532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.563532 (E_RNA) where: Base-Base interactions energy: -441.374 where: short stacking energy: -194.980 Base-Backbone interact. energy: -0.113 local terms energy: -214.076675 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -61.419 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: 280 Temperature: 1.050000 Total energy: -646.380945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.380945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.380945 (E_RNA) where: Base-Base interactions energy: -441.463 where: short stacking energy: -192.119 Base-Backbone interact. energy: -0.792 local terms energy: -204.125524 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -56.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -595.598156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.598156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.598156 (E_RNA) where: Base-Base interactions energy: -393.812 where: short stacking energy: -192.468 Base-Backbone interact. energy: -0.761 local terms energy: -201.025528 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -41.801 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -53.437 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: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -461.808330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.808330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.808330 (E_RNA) where: Base-Base interactions energy: -283.517 where: short stacking energy: -132.159 Base-Backbone interact. energy: -0.732 local terms energy: -177.559870 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -38.189 flat angles P-C4'-P energy: -19.997 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: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -438.949131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.949131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.949131 (E_RNA) where: Base-Base interactions energy: -276.328 where: short stacking energy: -129.702 Base-Backbone interact. energy: -0.837 local terms energy: -161.783685 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -38.715 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -32.716 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: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -461.128686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.128686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.128686 (E_RNA) where: Base-Base interactions energy: -296.399 where: short stacking energy: -117.557 Base-Backbone interact. energy: -1.682 local terms energy: -163.047080 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -17.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -313.730164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.730164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.730164 (E_RNA) where: Base-Base interactions energy: -179.948 where: short stacking energy: -95.607 Base-Backbone interact. energy: 3.672 local terms energy: -137.453344 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -20.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -193.538271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.538271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.538271 (E_RNA) where: Base-Base interactions energy: -79.722 where: short stacking energy: -62.239 Base-Backbone interact. energy: 1.077 local terms energy: -114.893456 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -38.696 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -1.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -731.445926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.445926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.445926 (E_RNA) where: Base-Base interactions energy: -503.308 where: short stacking energy: -213.627 Base-Backbone interact. energy: -2.205 local terms energy: -225.932453 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -40.489 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -70.417 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: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -684.442926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.442926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.442926 (E_RNA) where: Base-Base interactions energy: -464.161 where: short stacking energy: -190.802 Base-Backbone interact. energy: -0.350 local terms energy: -219.931675 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -58.238 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: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -666.228644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.228644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.228644 (E_RNA) where: Base-Base interactions energy: -460.436 where: short stacking energy: -189.675 Base-Backbone interact. energy: -0.153 local terms energy: -205.640126 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -40.641 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -55.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -626.297570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.297570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.297570 (E_RNA) where: Base-Base interactions energy: -412.015 where: short stacking energy: -179.112 Base-Backbone interact. energy: -0.390 local terms energy: -213.892114 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -56.511 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: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -608.045263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.045263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.045263 (E_RNA) where: Base-Base interactions energy: -417.716 where: short stacking energy: -179.893 Base-Backbone interact. energy: 0.679 local terms energy: -191.008402 where: bonds (distance) C4'-P energy: -34.321 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -50.623 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: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -475.795602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.795602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.795602 (E_RNA) where: Base-Base interactions energy: -307.359 where: short stacking energy: -148.061 Base-Backbone interact. energy: -0.216 local terms energy: -168.220989 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -32.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -425.447486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.447486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.447486 (E_RNA) where: Base-Base interactions energy: -274.658 where: short stacking energy: -118.068 Base-Backbone interact. energy: -1.260 local terms energy: -149.529532 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -40.088 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -28.747 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: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -454.798486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.798486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.798486 (E_RNA) where: Base-Base interactions energy: -284.038 where: short stacking energy: -129.349 Base-Backbone interact. energy: -1.326 local terms energy: -169.435024 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -19.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -321.211082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.211082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.211082 (E_RNA) where: Base-Base interactions energy: -164.651 where: short stacking energy: -89.571 Base-Backbone interact. energy: -1.608 local terms energy: -154.951559 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -9.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -196.227469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.227469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.227469 (E_RNA) where: Base-Base interactions energy: -78.187 where: short stacking energy: -73.005 Base-Backbone interact. energy: -0.563 local terms energy: -117.477712 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -1.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -729.107461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.107461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.107461 (E_RNA) where: Base-Base interactions energy: -497.488 where: short stacking energy: -221.332 Base-Backbone interact. energy: -1.803 local terms energy: -229.816187 where: bonds (distance) C4'-P energy: -44.311 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -49.373 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -63.865 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: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -695.437344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.437344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.437344 (E_RNA) where: Base-Base interactions energy: -484.013 where: short stacking energy: -211.598 Base-Backbone interact. energy: 0.673 local terms energy: -212.097263 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -44.108 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -58.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -641.211959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.211959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.211959 (E_RNA) where: Base-Base interactions energy: -425.680 where: short stacking energy: -174.630 Base-Backbone interact. energy: -1.365 local terms energy: -214.166843 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -38.823 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -55.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -631.236781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.236781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.236781 (E_RNA) where: Base-Base interactions energy: -412.569 where: short stacking energy: -200.885 Base-Backbone interact. energy: -0.165 local terms energy: -218.502374 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -45.334 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -56.995 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: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -601.038402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.038402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.038402 (E_RNA) where: Base-Base interactions energy: -392.039 where: short stacking energy: -181.885 Base-Backbone interact. energy: 0.743 local terms energy: -209.741796 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -56.299 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: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -441.413403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.413403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.413403 (E_RNA) where: Base-Base interactions energy: -291.624 where: short stacking energy: -138.903 Base-Backbone interact. energy: -0.973 local terms energy: -148.816412 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -455.949498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.949498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.949498 (E_RNA) where: Base-Base interactions energy: -293.813 where: short stacking energy: -139.470 Base-Backbone interact. energy: 0.176 local terms energy: -162.312242 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -25.461 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: 8, replica: 2 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -378.858595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.858595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.858595 (E_RNA) where: Base-Base interactions energy: -227.073 where: short stacking energy: -117.699 Base-Backbone interact. energy: 1.484 local terms energy: -153.269914 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -19.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -324.664276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.664276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.664276 (E_RNA) where: Base-Base interactions energy: -204.217 where: short stacking energy: -101.883 Base-Backbone interact. energy: -0.751 local terms energy: -119.696796 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -8.989 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: 282 Temperature: 1.350000 Total energy: -190.655897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.655897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.655897 (E_RNA) where: Base-Base interactions energy: -72.157 where: short stacking energy: -54.424 Base-Backbone interact. energy: -0.412 local terms energy: -118.086840 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: 1.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -720.698290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.698290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.698290 (E_RNA) where: Base-Base interactions energy: -487.205 where: short stacking energy: -213.956 Base-Backbone interact. energy: -1.241 local terms energy: -232.252583 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -44.574 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -66.123 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: 5 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -660.352012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.352012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.352012 (E_RNA) where: Base-Base interactions energy: -455.541 where: short stacking energy: -207.442 Base-Backbone interact. energy: -0.642 local terms energy: -204.169747 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -59.138 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: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -670.976730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.976730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.976730 (E_RNA) where: Base-Base interactions energy: -464.788 where: short stacking energy: -208.186 Base-Backbone interact. energy: 0.856 local terms energy: -207.045417 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -55.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -628.335190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.335190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.335190 (E_RNA) where: Base-Base interactions energy: -434.683 where: short stacking energy: -195.774 Base-Backbone interact. energy: -0.512 local terms energy: -193.141079 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -54.919 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: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -609.075175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.075175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.075175 (E_RNA) where: Base-Base interactions energy: -410.619 where: short stacking energy: -179.345 Base-Backbone interact. energy: -0.267 local terms energy: -198.189233 where: bonds (distance) C4'-P energy: -35.792 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -49.198 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: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -487.356015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.356015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.356015 (E_RNA) where: Base-Base interactions energy: -314.830 where: short stacking energy: -146.179 Base-Backbone interact. energy: -1.303 local terms energy: -171.223345 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -43.499 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: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -449.649214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.649214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.649214 (E_RNA) where: Base-Base interactions energy: -282.748 where: short stacking energy: -135.875 Base-Backbone interact. energy: 4.775 local terms energy: -171.675442 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -22.421 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: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -393.870384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.870384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.870384 (E_RNA) where: Base-Base interactions energy: -238.811 where: short stacking energy: -118.707 Base-Backbone interact. energy: 2.826 local terms energy: -157.884996 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -23.743 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: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -296.958292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.958292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.958292 (E_RNA) where: Base-Base interactions energy: -174.208 where: short stacking energy: -101.392 Base-Backbone interact. energy: 1.073 local terms energy: -123.823328 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -194.747012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.747012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.747012 (E_RNA) where: Base-Base interactions energy: -75.855 where: short stacking energy: -67.321 Base-Backbone interact. energy: 1.462 local terms energy: -120.353751 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -4.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -718.959803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.959803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.959803 (E_RNA) where: Base-Base interactions energy: -493.265 where: short stacking energy: -220.424 Base-Backbone interact. energy: 0.402 local terms energy: -226.096221 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -68.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -640.822708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.822708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.822708 (E_RNA) where: Base-Base interactions energy: -431.287 where: short stacking energy: -182.092 Base-Backbone interact. energy: -2.327 local terms energy: -207.209232 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -53.008 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: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -662.534312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.534312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.534312 (E_RNA) where: Base-Base interactions energy: -455.189 where: short stacking energy: -193.070 Base-Backbone interact. energy: -0.531 local terms energy: -206.813847 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -46.099 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -629.722214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.722214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.722214 (E_RNA) where: Base-Base interactions energy: -435.950 where: short stacking energy: -184.157 Base-Backbone interact. energy: -0.170 local terms energy: -193.602868 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -612.506470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.506470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.506470 (E_RNA) where: Base-Base interactions energy: -420.690 where: short stacking energy: -178.821 Base-Backbone interact. energy: 0.570 local terms energy: -192.386545 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -48.647 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: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -519.619990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.619990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.619990 (E_RNA) where: Base-Base interactions energy: -352.735 where: short stacking energy: -164.518 Base-Backbone interact. energy: 5.579 local terms energy: -172.463370 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -45.010 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -35.726 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: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -454.599769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.599769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.599769 (E_RNA) where: Base-Base interactions energy: -292.846 where: short stacking energy: -137.339 Base-Backbone interact. energy: -0.054 local terms energy: -161.699383 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -415.108827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.108827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.108827 (E_RNA) where: Base-Base interactions energy: -256.303 where: short stacking energy: -118.217 Base-Backbone interact. energy: 1.173 local terms energy: -159.978993 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -44.403 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -25.197 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: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -315.784216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.784216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.784216 (E_RNA) where: Base-Base interactions energy: -184.784 where: short stacking energy: -105.186 Base-Backbone interact. energy: -0.052 local terms energy: -130.948698 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -17.232 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: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -183.125334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.125334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.125334 (E_RNA) where: Base-Base interactions energy: -67.393 where: short stacking energy: -41.410 Base-Backbone interact. energy: 1.011 local terms energy: -116.743137 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: 11.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -722.831124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.831124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.831124 (E_RNA) where: Base-Base interactions energy: -495.471 where: short stacking energy: -208.967 Base-Backbone interact. energy: -1.514 local terms energy: -225.846464 where: bonds (distance) C4'-P energy: -38.937 bonds (distance) P-C4' energy: -43.779 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -63.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -665.520621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.520621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.520621 (E_RNA) where: Base-Base interactions energy: -451.796 where: short stacking energy: -190.466 Base-Backbone interact. energy: -0.511 local terms energy: -213.213730 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -56.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -649.316782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.316782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.316782 (E_RNA) where: Base-Base interactions energy: -441.484 where: short stacking energy: -195.187 Base-Backbone interact. energy: -0.155 local terms energy: -207.677914 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -57.292 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: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -628.299792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.299792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.299792 (E_RNA) where: Base-Base interactions energy: -429.040 where: short stacking energy: -183.919 Base-Backbone interact. energy: -0.817 local terms energy: -198.442568 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -48.924 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: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -625.359513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.359513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.359513 (E_RNA) where: Base-Base interactions energy: -429.912 where: short stacking energy: -181.175 Base-Backbone interact. energy: -0.363 local terms energy: -195.084587 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -53.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -525.081105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.081105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.081105 (E_RNA) where: Base-Base interactions energy: -352.428 where: short stacking energy: -164.149 Base-Backbone interact. energy: -1.370 local terms energy: -171.283729 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -41.296 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -440.167133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.167133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.167133 (E_RNA) where: Base-Base interactions energy: -276.994 where: short stacking energy: -132.251 Base-Backbone interact. energy: -0.781 local terms energy: -162.392336 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -38.503 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -419.156136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.156136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.156136 (E_RNA) where: Base-Base interactions energy: -273.094 where: short stacking energy: -121.157 Base-Backbone interact. energy: -0.780 local terms energy: -145.281405 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -19.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -330.850827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.850827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.850827 (E_RNA) where: Base-Base interactions energy: -182.562 where: short stacking energy: -97.722 Base-Backbone interact. energy: -0.502 local terms energy: -147.786622 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -16.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -186.891313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.891313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.891313 (E_RNA) where: Base-Base interactions energy: -80.013 where: short stacking energy: -69.424 Base-Backbone interact. energy: -0.002 local terms energy: -106.876020 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -13.776 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: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -730.834085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.834085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.834085 (E_RNA) where: Base-Base interactions energy: -513.449 where: short stacking energy: -227.486 Base-Backbone interact. energy: -1.298 local terms energy: -216.087211 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -65.286 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: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -665.280417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.280417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.280417 (E_RNA) where: Base-Base interactions energy: -455.741 where: short stacking energy: -199.049 Base-Backbone interact. energy: 0.403 local terms energy: -209.941798 where: bonds (distance) C4'-P energy: -38.173 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -59.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -629.121936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.121936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.121936 (E_RNA) where: Base-Base interactions energy: -426.779 where: short stacking energy: -176.669 Base-Backbone interact. energy: 2.797 local terms energy: -205.140131 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -45.559 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -52.913 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: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -624.332247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.332247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.332247 (E_RNA) where: Base-Base interactions energy: -414.861 where: short stacking energy: -192.074 Base-Backbone interact. energy: -0.474 local terms energy: -208.997209 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -39.914 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -27.352 tors. eta vs tors. theta energy: -58.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -591.338887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.338887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.338887 (E_RNA) where: Base-Base interactions energy: -396.018 where: short stacking energy: -187.059 Base-Backbone interact. energy: 1.005 local terms energy: -196.325861 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -507.062889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.062889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.062889 (E_RNA) where: Base-Base interactions energy: -353.482 where: short stacking energy: -152.029 Base-Backbone interact. energy: -0.400 local terms energy: -153.180809 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -30.060 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: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -460.081321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.081321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.081321 (E_RNA) where: Base-Base interactions energy: -302.317 where: short stacking energy: -131.321 Base-Backbone interact. energy: 0.111 local terms energy: -157.874843 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -395.657501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.657501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.657501 (E_RNA) where: Base-Base interactions energy: -248.185 where: short stacking energy: -125.481 Base-Backbone interact. energy: -0.583 local terms energy: -146.888852 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -25.070 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: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -326.066597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.066597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.066597 (E_RNA) where: Base-Base interactions energy: -173.572 where: short stacking energy: -94.581 Base-Backbone interact. energy: -1.586 local terms energy: -150.908915 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -193.810917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.810917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.810917 (E_RNA) where: Base-Base interactions energy: -79.340 where: short stacking energy: -58.658 Base-Backbone interact. energy: -0.446 local terms energy: -114.025460 where: bonds (distance) C4'-P energy: -36.851 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -3.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -726.402318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.402318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.402318 (E_RNA) where: Base-Base interactions energy: -492.029 where: short stacking energy: -214.831 Base-Backbone interact. energy: -2.293 local terms energy: -232.080615 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -34.574 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -37.208 tors. eta vs tors. theta energy: -69.023 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: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -671.630290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.630290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.630290 (E_RNA) where: Base-Base interactions energy: -450.951 where: short stacking energy: -187.088 Base-Backbone interact. energy: -1.091 local terms energy: -219.588107 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -55.379 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: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -635.423884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.423884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.423884 (E_RNA) where: Base-Base interactions energy: -437.448 where: short stacking energy: -187.830 Base-Backbone interact. energy: -2.060 local terms energy: -195.915978 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -54.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -634.984769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.984769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.984769 (E_RNA) where: Base-Base interactions energy: -441.633 where: short stacking energy: -185.494 Base-Backbone interact. energy: -0.624 local terms energy: -192.727319 where: bonds (distance) C4'-P energy: -37.471 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -47.926 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -51.297 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: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -624.484574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.484574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.484574 (E_RNA) where: Base-Base interactions energy: -420.917 where: short stacking energy: -178.974 Base-Backbone interact. energy: 0.170 local terms energy: -203.737577 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -54.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -534.885835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.885835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.885835 (E_RNA) where: Base-Base interactions energy: -357.495 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.783 local terms energy: -176.608089 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -35.855 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: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -483.918589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.918589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.918589 (E_RNA) where: Base-Base interactions energy: -316.448 where: short stacking energy: -133.916 Base-Backbone interact. energy: -0.408 local terms energy: -167.062655 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -409.244605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.244605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.244605 (E_RNA) where: Base-Base interactions energy: -253.821 where: short stacking energy: -115.428 Base-Backbone interact. energy: 0.268 local terms energy: -155.690823 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -23.954 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: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -321.431022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.431022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.431022 (E_RNA) where: Base-Base interactions energy: -177.631 where: short stacking energy: -99.297 Base-Backbone interact. energy: -0.619 local terms energy: -143.181435 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -20.426 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: 287 Temperature: 1.350000 Total energy: -196.283962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.283962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.283962 (E_RNA) where: Base-Base interactions energy: -67.473 where: short stacking energy: -52.445 Base-Backbone interact. energy: 0.040 local terms energy: -128.851464 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -21.939 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: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -732.476248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.476248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.476248 (E_RNA) where: Base-Base interactions energy: -502.128 where: short stacking energy: -234.365 Base-Backbone interact. energy: -2.324 local terms energy: -228.023800 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -45.375 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -70.687 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: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -674.727259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.727259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.727259 (E_RNA) where: Base-Base interactions energy: -464.527 where: short stacking energy: -212.726 Base-Backbone interact. energy: -0.273 local terms energy: -209.927620 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -59.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -637.698408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.698408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.698408 (E_RNA) where: Base-Base interactions energy: -422.868 where: short stacking energy: -176.128 Base-Backbone interact. energy: -1.402 local terms energy: -213.428703 where: bonds (distance) C4'-P energy: -38.116 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -42.626 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -54.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -617.348380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.348380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.348380 (E_RNA) where: Base-Base interactions energy: -410.551 where: short stacking energy: -185.790 Base-Backbone interact. energy: -0.293 local terms energy: -206.504396 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -52.458 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: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -597.045516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.045516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.045516 (E_RNA) where: Base-Base interactions energy: -414.809 where: short stacking energy: -182.989 Base-Backbone interact. energy: 1.938 local terms energy: -184.174424 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -520.008627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.008627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.008627 (E_RNA) where: Base-Base interactions energy: -359.913 where: short stacking energy: -183.946 Base-Backbone interact. energy: -0.241 local terms energy: -159.854308 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -40.115 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -38.253 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: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -436.000876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.000876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.000876 (E_RNA) where: Base-Base interactions energy: -252.470 where: short stacking energy: -115.090 Base-Backbone interact. energy: -0.436 local terms energy: -183.094685 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -32.943 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: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -415.996220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.996220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.996220 (E_RNA) where: Base-Base interactions energy: -276.501 where: short stacking energy: -138.693 Base-Backbone interact. energy: -1.492 local terms energy: -138.002491 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -22.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -316.425384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.425384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.425384 (E_RNA) where: Base-Base interactions energy: -167.386 where: short stacking energy: -84.978 Base-Backbone interact. energy: -0.048 local terms energy: -148.990879 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -40.399 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -12.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -185.297776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.297776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.297776 (E_RNA) where: Base-Base interactions energy: -68.303 where: short stacking energy: -46.022 Base-Backbone interact. energy: -0.787 local terms energy: -116.207760 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: 12.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -726.591743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.591743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.591743 (E_RNA) where: Base-Base interactions energy: -490.781 where: short stacking energy: -213.127 Base-Backbone interact. energy: -1.031 local terms energy: -234.780239 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -65.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -678.797131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.797131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.797131 (E_RNA) where: Base-Base interactions energy: -459.668 where: short stacking energy: -202.749 Base-Backbone interact. energy: -0.522 local terms energy: -218.607783 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -56.621 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: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -635.516523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.516523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.516523 (E_RNA) where: Base-Base interactions energy: -430.750 where: short stacking energy: -208.841 Base-Backbone interact. energy: -1.058 local terms energy: -203.708087 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -52.323 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -58.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -627.576057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.576057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.576057 (E_RNA) where: Base-Base interactions energy: -416.877 where: short stacking energy: -204.892 Base-Backbone interact. energy: -0.076 local terms energy: -210.622712 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -39.032 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -55.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -609.506604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.506604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.506604 (E_RNA) where: Base-Base interactions energy: -429.581 where: short stacking energy: -183.603 Base-Backbone interact. energy: -0.127 local terms energy: -179.799119 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -45.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -506.168424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.168424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.168424 (E_RNA) where: Base-Base interactions energy: -335.928 where: short stacking energy: -144.800 Base-Backbone interact. energy: 0.450 local terms energy: -170.690599 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -30.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -455.835966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.835966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.835966 (E_RNA) where: Base-Base interactions energy: -280.592 where: short stacking energy: -144.091 Base-Backbone interact. energy: -0.291 local terms energy: -174.952641 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -39.007 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -413.086680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.086680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.086680 (E_RNA) where: Base-Base interactions energy: -259.746 where: short stacking energy: -128.200 Base-Backbone interact. energy: -0.656 local terms energy: -152.684205 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -37.459 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -26.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -323.496001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.496001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.496001 (E_RNA) where: Base-Base interactions energy: -179.079 where: short stacking energy: -105.267 Base-Backbone interact. energy: 1.214 local terms energy: -145.631280 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -36.901 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -17.968 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: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -197.439006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.439006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.439006 (E_RNA) where: Base-Base interactions energy: -70.745 where: short stacking energy: -65.838 Base-Backbone interact. energy: 3.656 local terms energy: -130.350087 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -1.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -741.165095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.165095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.165095 (E_RNA) where: Base-Base interactions energy: -511.026 where: short stacking energy: -215.128 Base-Backbone interact. energy: -1.765 local terms energy: -228.374131 where: bonds (distance) C4'-P energy: -36.253 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -63.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -671.320343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.320343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.320343 (E_RNA) where: Base-Base interactions energy: -450.554 where: short stacking energy: -192.977 Base-Backbone interact. energy: -0.582 local terms energy: -220.184549 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -55.796 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: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -628.855538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.855538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.855538 (E_RNA) where: Base-Base interactions energy: -412.821 where: short stacking energy: -197.334 Base-Backbone interact. energy: 0.021 local terms energy: -216.056021 where: bonds (distance) C4'-P energy: -47.288 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -54.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -605.391284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.391284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.391284 (E_RNA) where: Base-Base interactions energy: -410.352 where: short stacking energy: -193.106 Base-Backbone interact. energy: -0.181 local terms energy: -194.857947 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -53.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -525.118517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.118517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.118517 (E_RNA) where: Base-Base interactions energy: -349.185 where: short stacking energy: -168.092 Base-Backbone interact. energy: 1.332 local terms energy: -177.265833 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -578.047302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.047302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.047302 (E_RNA) where: Base-Base interactions energy: -389.914 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.280 local terms energy: -187.853191 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -44.442 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -41.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -443.566138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.566138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.566138 (E_RNA) where: Base-Base interactions energy: -274.680 where: short stacking energy: -122.190 Base-Backbone interact. energy: 2.503 local terms energy: -171.389109 where: bonds (distance) C4'-P energy: -40.723 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -414.671031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.671031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.671031 (E_RNA) where: Base-Base interactions energy: -252.402 where: short stacking energy: -124.916 Base-Backbone interact. energy: -0.827 local terms energy: -161.442366 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -25.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -331.203938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.203938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.203938 (E_RNA) where: Base-Base interactions energy: -180.452 where: short stacking energy: -103.010 Base-Backbone interact. energy: 0.169 local terms energy: -150.920757 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -23.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -180.100509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.100509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.100509 (E_RNA) where: Base-Base interactions energy: -69.139 where: short stacking energy: -62.328 Base-Backbone interact. energy: -3.136 local terms energy: -107.825573 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -36.954 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -1.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -714.554993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.554993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.554993 (E_RNA) where: Base-Base interactions energy: -491.194 where: short stacking energy: -208.577 Base-Backbone interact. energy: -0.910 local terms energy: -222.451316 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -40.288 tors. eta vs tors. theta energy: -61.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -661.756327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.756327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.756327 (E_RNA) where: Base-Base interactions energy: -440.769 where: short stacking energy: -190.495 Base-Backbone interact. energy: 0.761 local terms energy: -221.748720 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -62.374 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: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -660.390945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.390945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.390945 (E_RNA) where: Base-Base interactions energy: -450.039 where: short stacking energy: -193.965 Base-Backbone interact. energy: -0.527 local terms energy: -209.825739 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -55.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -604.831197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.831197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.831197 (E_RNA) where: Base-Base interactions energy: -398.800 where: short stacking energy: -173.999 Base-Backbone interact. energy: -1.061 local terms energy: -204.970328 where: bonds (distance) C4'-P energy: -34.228 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -56.032 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: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -542.354554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.354554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.354554 (E_RNA) where: Base-Base interactions energy: -356.414 where: short stacking energy: -146.885 Base-Backbone interact. energy: -1.177 local terms energy: -184.763297 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -32.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -576.226989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.226989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.226989 (E_RNA) where: Base-Base interactions energy: -396.622 where: short stacking energy: -157.495 Base-Backbone interact. energy: 1.643 local terms energy: -181.248382 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -455.991518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.991518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.991518 (E_RNA) where: Base-Base interactions energy: -287.285 where: short stacking energy: -146.003 Base-Backbone interact. energy: -1.524 local terms energy: -167.182594 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -32.582 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: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -425.155608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.155608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.155608 (E_RNA) where: Base-Base interactions energy: -271.964 where: short stacking energy: -126.831 Base-Backbone interact. energy: 0.162 local terms energy: -153.353008 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -19.533 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: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -291.795892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.795892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.795892 (E_RNA) where: Base-Base interactions energy: -165.527 where: short stacking energy: -101.424 Base-Backbone interact. energy: -0.817 local terms energy: -125.451734 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -9.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -216.698477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.698477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.698477 (E_RNA) where: Base-Base interactions energy: -90.004 where: short stacking energy: -64.033 Base-Backbone interact. energy: 1.423 local terms energy: -128.117742 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -3.328 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: 292 Temperature: 0.900000 Total energy: -670.667847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.667847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.667847 (E_RNA) where: Base-Base interactions energy: -445.224 where: short stacking energy: -211.263 Base-Backbone interact. energy: -0.656 local terms energy: -224.788212 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -67.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -703.874386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.874386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.874386 (E_RNA) where: Base-Base interactions energy: -484.379 where: short stacking energy: -210.956 Base-Backbone interact. energy: -0.751 local terms energy: -218.744149 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -65.877 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: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -653.415872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.415872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.415872 (E_RNA) where: Base-Base interactions energy: -451.228 where: short stacking energy: -202.619 Base-Backbone interact. energy: 0.654 local terms energy: -202.842160 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -56.898 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: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -611.109610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.109610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.109610 (E_RNA) where: Base-Base interactions energy: -407.116 where: short stacking energy: -203.637 Base-Backbone interact. energy: -0.245 local terms energy: -203.748176 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -39.885 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -63.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -591.351035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.351035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.351035 (E_RNA) where: Base-Base interactions energy: -403.853 where: short stacking energy: -170.907 Base-Backbone interact. energy: -0.335 local terms energy: -187.163104 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -36.070 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -512.850130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.850130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.850130 (E_RNA) where: Base-Base interactions energy: -336.092 where: short stacking energy: -149.489 Base-Backbone interact. energy: -1.167 local terms energy: -175.591023 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -472.663548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.663548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.663548 (E_RNA) where: Base-Base interactions energy: -311.370 where: short stacking energy: -132.711 Base-Backbone interact. energy: -1.251 local terms energy: -160.042588 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -27.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -410.171115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.171115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.171115 (E_RNA) where: Base-Base interactions energy: -253.681 where: short stacking energy: -132.557 Base-Backbone interact. energy: -0.441 local terms energy: -156.048581 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -36.469 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -27.411 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: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -302.031460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.031460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.031460 (E_RNA) where: Base-Base interactions energy: -167.500 where: short stacking energy: -81.130 Base-Backbone interact. energy: -0.882 local terms energy: -133.649410 where: bonds (distance) C4'-P energy: -37.701 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -11.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -249.377682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.377682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.377682 (E_RNA) where: Base-Base interactions energy: -134.159 where: short stacking energy: -61.693 Base-Backbone interact. energy: -0.234 local terms energy: -114.984221 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -2.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -691.092467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.092467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.092467 (E_RNA) where: Base-Base interactions energy: -460.034 where: short stacking energy: -225.045 Base-Backbone interact. energy: -0.126 local terms energy: -230.932857 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -66.039 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: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -696.527685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.527685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.527685 (E_RNA) where: Base-Base interactions energy: -474.669 where: short stacking energy: -216.495 Base-Backbone interact. energy: -0.323 local terms energy: -221.536356 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -65.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -641.925131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.925131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.925131 (E_RNA) where: Base-Base interactions energy: -434.107 where: short stacking energy: -182.818 Base-Backbone interact. energy: -0.541 local terms energy: -207.277540 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -47.844 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: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -601.044696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.044696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.044696 (E_RNA) where: Base-Base interactions energy: -402.636 where: short stacking energy: -171.749 Base-Backbone interact. energy: -0.766 local terms energy: -197.642508 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -50.390 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: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -595.686420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.686420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.686420 (E_RNA) where: Base-Base interactions energy: -396.674 where: short stacking energy: -192.855 Base-Backbone interact. energy: -0.287 local terms energy: -198.725090 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -56.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -522.834046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.834046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.834046 (E_RNA) where: Base-Base interactions energy: -359.407 where: short stacking energy: -145.342 Base-Backbone interact. energy: -1.023 local terms energy: -162.404118 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -33.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -464.445161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.445161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.445161 (E_RNA) where: Base-Base interactions energy: -297.871 where: short stacking energy: -140.453 Base-Backbone interact. energy: -0.785 local terms energy: -165.789815 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -38.175 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -390.274846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.274846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.274846 (E_RNA) where: Base-Base interactions energy: -229.977 where: short stacking energy: -130.237 Base-Backbone interact. energy: -0.965 local terms energy: -159.333011 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -308.005393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.005393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.005393 (E_RNA) where: Base-Base interactions energy: -156.965 where: short stacking energy: -80.495 Base-Backbone interact. energy: -0.825 local terms energy: -150.215577 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -38.630 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -268.120938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.120938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.120938 (E_RNA) where: Base-Base interactions energy: -127.049 where: short stacking energy: -56.909 Base-Backbone interact. energy: -1.954 local terms energy: -139.118079 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -5.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -727.957810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.957810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.957810 (E_RNA) where: Base-Base interactions energy: -506.059 where: short stacking energy: -218.652 Base-Backbone interact. energy: -0.459 local terms energy: -221.440153 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -44.704 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -67.763 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: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -678.292315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.292315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.292315 (E_RNA) where: Base-Base interactions energy: -466.465 where: short stacking energy: -218.777 Base-Backbone interact. energy: -0.155 local terms energy: -211.671792 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -36.461 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -60.743 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: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -645.481751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.481751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.481751 (E_RNA) where: Base-Base interactions energy: -438.751 where: short stacking energy: -194.610 Base-Backbone interact. energy: -0.368 local terms energy: -206.363294 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -54.739 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: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -610.727253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.727253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.727253 (E_RNA) where: Base-Base interactions energy: -421.341 where: short stacking energy: -174.950 Base-Backbone interact. energy: -0.340 local terms energy: -189.046175 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -580.649289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.649289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.649289 (E_RNA) where: Base-Base interactions energy: -385.397 where: short stacking energy: -172.544 Base-Backbone interact. energy: 0.543 local terms energy: -195.794837 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -27.666 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -520.156859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.156859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.156859 (E_RNA) where: Base-Base interactions energy: -331.073 where: short stacking energy: -138.566 Base-Backbone interact. energy: 1.464 local terms energy: -190.548536 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -36.332 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: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -453.675801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.675801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.675801 (E_RNA) where: Base-Base interactions energy: -282.430 where: short stacking energy: -116.458 Base-Backbone interact. energy: -0.211 local terms energy: -171.034411 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -30.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -403.524689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.524689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.524689 (E_RNA) where: Base-Base interactions energy: -251.117 where: short stacking energy: -95.253 Base-Backbone interact. energy: -0.767 local terms energy: -151.640484 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -9.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -293.892932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.892932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.892932 (E_RNA) where: Base-Base interactions energy: -168.936 where: short stacking energy: -99.243 Base-Backbone interact. energy: 0.226 local terms energy: -125.183375 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -17.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -308.269826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.269826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.269826 (E_RNA) where: Base-Base interactions energy: -171.717 where: short stacking energy: -96.565 Base-Backbone interact. energy: -0.516 local terms energy: -136.036470 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -10.195 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: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -712.455013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.455013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.455013 (E_RNA) where: Base-Base interactions energy: -491.250 where: short stacking energy: -202.435 Base-Backbone interact. energy: -1.013 local terms energy: -220.192266 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -46.616 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -60.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -677.792972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.792972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.792972 (E_RNA) where: Base-Base interactions energy: -456.370 where: short stacking energy: -202.127 Base-Backbone interact. energy: -0.267 local terms energy: -221.155722 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -54.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -632.421319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.421319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.421319 (E_RNA) where: Base-Base interactions energy: -424.640 where: short stacking energy: -185.419 Base-Backbone interact. energy: 0.159 local terms energy: -207.940560 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -48.333 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -605.712811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.712811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.712811 (E_RNA) where: Base-Base interactions energy: -394.962 where: short stacking energy: -179.911 Base-Backbone interact. energy: -0.985 local terms energy: -209.765587 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -49.686 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: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -576.136642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.136642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.136642 (E_RNA) where: Base-Base interactions energy: -378.257 where: short stacking energy: -160.923 Base-Backbone interact. energy: -0.683 local terms energy: -197.196624 where: bonds (distance) C4'-P energy: -37.039 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -47.536 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: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -541.746463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.746463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.746463 (E_RNA) where: Base-Base interactions energy: -360.350 where: short stacking energy: -157.536 Base-Backbone interact. energy: -1.860 local terms energy: -179.536932 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -486.194049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.194049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.194049 (E_RNA) where: Base-Base interactions energy: -313.838 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.840 local terms energy: -171.516635 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -303.975974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.975974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.975974 (E_RNA) where: Base-Base interactions energy: -177.290 where: short stacking energy: -75.920 Base-Backbone interact. energy: 0.847 local terms energy: -127.532494 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -9.143 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: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -388.067130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.067130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.067130 (E_RNA) where: Base-Base interactions energy: -250.350 where: short stacking energy: -127.397 Base-Backbone interact. energy: -1.121 local terms energy: -136.595767 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -29.087 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: 295 Temperature: 1.350000 Total energy: -280.657577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.657577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.657577 (E_RNA) where: Base-Base interactions energy: -161.561 where: short stacking energy: -79.076 Base-Backbone interact. energy: -2.678 local terms energy: -116.418178 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -34.697 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -0.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -688.810584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.810584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.810584 (E_RNA) where: Base-Base interactions energy: -466.913 where: short stacking energy: -209.443 Base-Backbone interact. energy: -0.300 local terms energy: -221.597017 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -61.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -718.034484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.034484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.034484 (E_RNA) where: Base-Base interactions energy: -491.832 where: short stacking energy: -216.672 Base-Backbone interact. energy: -0.620 local terms energy: -225.581772 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -68.006 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: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -637.104989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.104989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.104989 (E_RNA) where: Base-Base interactions energy: -440.882 where: short stacking energy: -188.436 Base-Backbone interact. energy: -1.518 local terms energy: -194.704752 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -47.250 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -48.700 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: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -624.441939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.441939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.441939 (E_RNA) where: Base-Base interactions energy: -431.242 where: short stacking energy: -192.631 Base-Backbone interact. energy: -0.107 local terms energy: -193.092571 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -58.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -580.988945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.988945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.988945 (E_RNA) where: Base-Base interactions energy: -394.836 where: short stacking energy: -185.810 Base-Backbone interact. energy: 0.108 local terms energy: -186.261137 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -40.866 flat angles P-C4'-P energy: -29.293 tors. eta vs tors. theta energy: -44.890 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: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -535.733937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.733937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.733937 (E_RNA) where: Base-Base interactions energy: -363.257 where: short stacking energy: -164.234 Base-Backbone interact. energy: 0.194 local terms energy: -172.671224 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -500.514858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.514858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.514858 (E_RNA) where: Base-Base interactions energy: -328.475 where: short stacking energy: -140.991 Base-Backbone interact. energy: -0.833 local terms energy: -171.206962 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -285.688331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.688331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.688331 (E_RNA) where: Base-Base interactions energy: -142.845 where: short stacking energy: -81.270 Base-Backbone interact. energy: -0.547 local terms energy: -142.296158 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -3.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -383.922542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.922542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.922542 (E_RNA) where: Base-Base interactions energy: -237.576 where: short stacking energy: -108.863 Base-Backbone interact. energy: 1.169 local terms energy: -147.515578 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -18.459 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: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -270.525346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.525346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.525346 (E_RNA) where: Base-Base interactions energy: -130.780 where: short stacking energy: -67.919 Base-Backbone interact. energy: 2.875 local terms energy: -142.620914 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -6.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -699.979427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.979427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.979427 (E_RNA) where: Base-Base interactions energy: -471.424 where: short stacking energy: -208.533 Base-Backbone interact. energy: -0.157 local terms energy: -228.398134 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -40.871 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -64.177 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: 297 Temperature: 0.950000 Total energy: -709.964981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.964981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.964981 (E_RNA) where: Base-Base interactions energy: -469.862 where: short stacking energy: -202.640 Base-Backbone interact. energy: -1.746 local terms energy: -238.356836 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -65.817 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: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -646.505673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.505673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.505673 (E_RNA) where: Base-Base interactions energy: -433.509 where: short stacking energy: -187.263 Base-Backbone interact. energy: -0.620 local terms energy: -212.376361 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -54.899 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: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -613.815735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.815735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.815735 (E_RNA) where: Base-Base interactions energy: -420.751 where: short stacking energy: -186.316 Base-Backbone interact. energy: -0.130 local terms energy: -192.934445 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -36.355 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -52.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -604.195723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.195723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.195723 (E_RNA) where: Base-Base interactions energy: -412.197 where: short stacking energy: -176.882 Base-Backbone interact. energy: -1.131 local terms energy: -190.867165 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -38.642 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -54.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -533.566821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.566821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.566821 (E_RNA) where: Base-Base interactions energy: -344.846 where: short stacking energy: -157.977 Base-Backbone interact. energy: -0.559 local terms energy: -188.162291 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -40.980 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -454.556624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.556624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.556624 (E_RNA) where: Base-Base interactions energy: -292.919 where: short stacking energy: -128.690 Base-Backbone interact. energy: 0.669 local terms energy: -162.306223 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -40.436 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -31.564 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: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -364.258855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.258855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.258855 (E_RNA) where: Base-Base interactions energy: -197.896 where: short stacking energy: -110.929 Base-Backbone interact. energy: 0.778 local terms energy: -167.140055 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -20.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -276.017839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.017839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.017839 (E_RNA) where: Base-Base interactions energy: -154.202 where: short stacking energy: -85.618 Base-Backbone interact. energy: -0.787 local terms energy: -121.029357 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -6.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -303.444563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.444563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.444563 (E_RNA) where: Base-Base interactions energy: -179.292 where: short stacking energy: -82.047 Base-Backbone interact. energy: -0.588 local terms energy: -123.564489 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -36.180 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -8.760 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: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -727.564725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.564725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.564725 (E_RNA) where: Base-Base interactions energy: -497.594 where: short stacking energy: -235.325 Base-Backbone interact. energy: -0.936 local terms energy: -229.035244 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -68.365 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: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -689.778326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.778326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.778326 (E_RNA) where: Base-Base interactions energy: -474.872 where: short stacking energy: -212.446 Base-Backbone interact. energy: -0.286 local terms energy: -214.620698 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -60.719 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: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -632.700931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.700931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.700931 (E_RNA) where: Base-Base interactions energy: -443.940 where: short stacking energy: -183.265 Base-Backbone interact. energy: 0.364 local terms energy: -189.125185 where: bonds (distance) C4'-P energy: -39.704 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -624.339580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.339580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.339580 (E_RNA) where: Base-Base interactions energy: -430.132 where: short stacking energy: -189.478 Base-Backbone interact. energy: -0.287 local terms energy: -193.920833 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -42.087 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -57.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -588.216712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.216712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.216712 (E_RNA) where: Base-Base interactions energy: -400.865 where: short stacking energy: -176.030 Base-Backbone interact. energy: 0.705 local terms energy: -188.056554 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -32.313 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -525.147101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.147101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.147101 (E_RNA) where: Base-Base interactions energy: -353.497 where: short stacking energy: -154.060 Base-Backbone interact. energy: -0.876 local terms energy: -170.773857 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -436.361710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.361710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.361710 (E_RNA) where: Base-Base interactions energy: -282.229 where: short stacking energy: -120.573 Base-Backbone interact. energy: 1.167 local terms energy: -155.300065 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -345.011746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.011746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.011746 (E_RNA) where: Base-Base interactions energy: -208.006 where: short stacking energy: -113.242 Base-Backbone interact. energy: -0.385 local terms energy: -136.620714 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -20.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -316.197464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.197464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.197464 (E_RNA) where: Base-Base interactions energy: -192.381 where: short stacking energy: -89.022 Base-Backbone interact. energy: 0.980 local terms energy: -124.796189 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -40.621 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -7.943 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: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -237.546554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.546554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.546554 (E_RNA) where: Base-Base interactions energy: -112.910 where: short stacking energy: -60.491 Base-Backbone interact. energy: 0.016 local terms energy: -124.652497 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -43.712 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -0.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -722.605498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.605498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.605498 (E_RNA) where: Base-Base interactions energy: -498.500 where: short stacking energy: -217.916 Base-Backbone interact. energy: -1.507 local terms energy: -222.598490 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -48.148 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -66.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -655.378679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.378679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.378679 (E_RNA) where: Base-Base interactions energy: -433.688 where: short stacking energy: -208.137 Base-Backbone interact. energy: -0.169 local terms energy: -221.522043 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -61.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -632.301193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.301193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.301193 (E_RNA) where: Base-Base interactions energy: -430.828 where: short stacking energy: -188.759 Base-Backbone interact. energy: -0.192 local terms energy: -201.280653 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -49.041 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: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -619.930929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.930929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.930929 (E_RNA) where: Base-Base interactions energy: -428.482 where: short stacking energy: -189.680 Base-Backbone interact. energy: -0.223 local terms energy: -191.226574 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -56.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -581.716662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.716662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.716662 (E_RNA) where: Base-Base interactions energy: -405.522 where: short stacking energy: -180.872 Base-Backbone interact. energy: 0.058 local terms energy: -176.252461 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -34.006 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -52.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -534.693816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.693816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.693816 (E_RNA) where: Base-Base interactions energy: -364.031 where: short stacking energy: -171.700 Base-Backbone interact. energy: -0.304 local terms energy: -170.358397 where: bonds (distance) C4'-P energy: -34.297 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -22.913 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: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -440.451703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.451703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.451703 (E_RNA) where: Base-Base interactions energy: -276.181 where: short stacking energy: -117.771 Base-Backbone interact. energy: -0.418 local terms energy: -163.853245 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -335.138696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.138696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.138696 (E_RNA) where: Base-Base interactions energy: -203.335 where: short stacking energy: -108.450 Base-Backbone interact. energy: -1.176 local terms energy: -130.627403 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -16.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -355.683269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.683269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.683269 (E_RNA) where: Base-Base interactions energy: -196.492 where: short stacking energy: -88.374 Base-Backbone interact. energy: -0.822 local terms energy: -158.369108 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -18.636 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: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -254.690075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.690075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.690075 (E_RNA) where: Base-Base interactions energy: -145.261 where: short stacking energy: -68.504 Base-Backbone interact. energy: -0.637 local terms energy: -108.792079 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: 7.250 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: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -724.163296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.163296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.163296 (E_RNA) where: Base-Base interactions energy: -501.339 where: short stacking energy: -219.148 Base-Backbone interact. energy: -2.498 local terms energy: -220.326612 where: bonds (distance) C4'-P energy: -36.949 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -67.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -674.330795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.330795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.330795 (E_RNA) where: Base-Base interactions energy: -453.002 where: short stacking energy: -216.566 Base-Backbone interact. energy: 0.163 local terms energy: -221.491590 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -52.576 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -60.086 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: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -658.089095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.089095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.089095 (E_RNA) where: Base-Base interactions energy: -436.686 where: short stacking energy: -204.876 Base-Backbone interact. energy: -0.135 local terms energy: -221.268187 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -62.253 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: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -638.123139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.123139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.123139 (E_RNA) where: Base-Base interactions energy: -443.942 where: short stacking energy: -184.349 Base-Backbone interact. energy: 0.695 local terms energy: -194.876104 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -627.601184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.601184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.601184 (E_RNA) where: Base-Base interactions energy: -419.322 where: short stacking energy: -187.905 Base-Backbone interact. energy: -0.665 local terms energy: -207.614046 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -532.047377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.047377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.047377 (E_RNA) where: Base-Base interactions energy: -357.733 where: short stacking energy: -161.533 Base-Backbone interact. energy: -1.477 local terms energy: -172.836744 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -446.501489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.501489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.501489 (E_RNA) where: Base-Base interactions energy: -275.903 where: short stacking energy: -127.728 Base-Backbone interact. energy: -0.818 local terms energy: -169.780116 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -350.085509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.085509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.085509 (E_RNA) where: Base-Base interactions energy: -208.945 where: short stacking energy: -110.294 Base-Backbone interact. energy: 0.236 local terms energy: -141.376338 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -38.519 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -18.632 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: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -364.844244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.844244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.844244 (E_RNA) where: Base-Base interactions energy: -222.985 where: short stacking energy: -99.899 Base-Backbone interact. energy: -0.713 local terms energy: -141.145709 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -15.031 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: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -186.707954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.707954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.707954 (E_RNA) where: Base-Base interactions energy: -76.805 where: short stacking energy: -64.527 Base-Backbone interact. energy: -1.202 local terms energy: -108.701606 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -17.298 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: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -726.714954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.714954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.714954 (E_RNA) where: Base-Base interactions energy: -496.939 where: short stacking energy: -214.795 Base-Backbone interact. energy: -0.737 local terms energy: -229.038573 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -64.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -663.787477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.787477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.787477 (E_RNA) where: Base-Base interactions energy: -445.623 where: short stacking energy: -217.980 Base-Backbone interact. energy: -0.223 local terms energy: -217.940826 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -61.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -657.876598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.876598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.876598 (E_RNA) where: Base-Base interactions energy: -448.096 where: short stacking energy: -188.943 Base-Backbone interact. energy: -1.001 local terms energy: -208.779868 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -59.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -632.400039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.400039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.400039 (E_RNA) where: Base-Base interactions energy: -429.275 where: short stacking energy: -167.250 Base-Backbone interact. energy: -0.893 local terms energy: -202.231801 where: bonds (distance) C4'-P energy: -35.002 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -46.625 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: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -622.792193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.792193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.792193 (E_RNA) where: Base-Base interactions energy: -425.133 where: short stacking energy: -174.366 Base-Backbone interact. energy: -1.943 local terms energy: -195.717104 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -40.498 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -550.241426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.241426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.241426 (E_RNA) where: Base-Base interactions energy: -371.240 where: short stacking energy: -161.164 Base-Backbone interact. energy: -1.020 local terms energy: -177.981643 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -40.155 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -40.893 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: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -468.390042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.390042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.390042 (E_RNA) where: Base-Base interactions energy: -311.527 where: short stacking energy: -123.415 Base-Backbone interact. energy: -1.054 local terms energy: -155.808939 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -22.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -383.571535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.571535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.571535 (E_RNA) where: Base-Base interactions energy: -238.142 where: short stacking energy: -105.489 Base-Backbone interact. energy: -1.205 local terms energy: -144.224186 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -13.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -302.730974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.730974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.730974 (E_RNA) where: Base-Base interactions energy: -157.601 where: short stacking energy: -78.636 Base-Backbone interact. energy: -0.081 local terms energy: -145.048519 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -42.242 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -8.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -237.414309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.414309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.414309 (E_RNA) where: Base-Base interactions energy: -112.021 where: short stacking energy: -78.530 Base-Backbone interact. energy: -0.598 local terms energy: -124.794921 where: bonds (distance) C4'-P energy: -34.324 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -4.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -735.774330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.774330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.774330 (E_RNA) where: Base-Base interactions energy: -504.161 where: short stacking energy: -223.572 Base-Backbone interact. energy: -2.698 local terms energy: -228.915357 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -61.251 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: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -665.785832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.785832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.785832 (E_RNA) where: Base-Base interactions energy: -448.819 where: short stacking energy: -197.580 Base-Backbone interact. energy: -0.019 local terms energy: -216.947310 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -58.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -642.455084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.455084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.455084 (E_RNA) where: Base-Base interactions energy: -444.411 where: short stacking energy: -189.051 Base-Backbone interact. energy: -1.368 local terms energy: -196.676035 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -37.513 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -655.245851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.245851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.245851 (E_RNA) where: Base-Base interactions energy: -450.746 where: short stacking energy: -209.725 Base-Backbone interact. energy: -1.549 local terms energy: -202.950425 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -36.869 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -56.942 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: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -610.293821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.293821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.293821 (E_RNA) where: Base-Base interactions energy: -426.288 where: short stacking energy: -181.489 Base-Backbone interact. energy: -0.062 local terms energy: -183.943745 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -47.035 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -549.049161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.049161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.049161 (E_RNA) where: Base-Base interactions energy: -368.618 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.843 local terms energy: -179.588801 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -456.293842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.293842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.293842 (E_RNA) where: Base-Base interactions energy: -294.194 where: short stacking energy: -147.143 Base-Backbone interact. energy: -0.711 local terms energy: -161.389251 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -351.218343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.218343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.218343 (E_RNA) where: Base-Base interactions energy: -213.676 where: short stacking energy: -127.209 Base-Backbone interact. energy: -0.700 local terms energy: -136.842878 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -20.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -275.405167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.405167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.405167 (E_RNA) where: Base-Base interactions energy: -143.202 where: short stacking energy: -89.389 Base-Backbone interact. energy: 0.320 local terms energy: -132.522899 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -9.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -182.543890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.543890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.543890 (E_RNA) where: Base-Base interactions energy: -95.071 where: short stacking energy: -64.851 Base-Backbone interact. energy: -1.034 local terms energy: -86.439219 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -5.602 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: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -723.672378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.672378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.672378 (E_RNA) where: Base-Base interactions energy: -501.660 where: short stacking energy: -215.369 Base-Backbone interact. energy: 0.089 local terms energy: -222.100956 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -65.928 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: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -668.622295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.622295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.622295 (E_RNA) where: Base-Base interactions energy: -461.203 where: short stacking energy: -190.638 Base-Backbone interact. energy: -1.206 local terms energy: -206.213220 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -46.649 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -652.419470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.419470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.419470 (E_RNA) where: Base-Base interactions energy: -435.439 where: short stacking energy: -197.169 Base-Backbone interact. energy: -1.113 local terms energy: -215.867601 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -59.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -633.389523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.389523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.389523 (E_RNA) where: Base-Base interactions energy: -438.699 where: short stacking energy: -194.441 Base-Backbone interact. energy: -0.463 local terms energy: -194.227911 where: bonds (distance) C4'-P energy: -34.851 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -54.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -620.889428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.889428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.889428 (E_RNA) where: Base-Base interactions energy: -424.173 where: short stacking energy: -186.497 Base-Backbone interact. energy: -0.860 local terms energy: -195.855833 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -542.731826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.731826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.731826 (E_RNA) where: Base-Base interactions energy: -361.228 where: short stacking energy: -164.807 Base-Backbone interact. energy: -1.097 local terms energy: -180.407130 where: bonds (distance) C4'-P energy: -37.600 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -450.399648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.399648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.399648 (E_RNA) where: Base-Base interactions energy: -290.968 where: short stacking energy: -137.425 Base-Backbone interact. energy: -0.678 local terms energy: -158.753795 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -34.043 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: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -354.388751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.388751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.388751 (E_RNA) where: Base-Base interactions energy: -212.272 where: short stacking energy: -101.528 Base-Backbone interact. energy: -1.254 local terms energy: -140.862276 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -40.111 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -360.272382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.272382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.272382 (E_RNA) where: Base-Base interactions energy: -225.791 where: short stacking energy: -114.197 Base-Backbone interact. energy: -0.617 local terms energy: -133.864562 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -33.731 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -18.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -188.370553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.370553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.370553 (E_RNA) where: Base-Base interactions energy: -57.976 where: short stacking energy: -55.447 Base-Backbone interact. energy: -0.416 local terms energy: -129.978480 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -37.330 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -4.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -739.965354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.965354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.965354 (E_RNA) where: Base-Base interactions energy: -504.466 where: short stacking energy: -218.425 Base-Backbone interact. energy: -0.229 local terms energy: -235.269488 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -41.440 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -68.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -676.593544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.593544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.593544 (E_RNA) where: Base-Base interactions energy: -466.467 where: short stacking energy: -205.423 Base-Backbone interact. energy: -0.472 local terms energy: -209.654028 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -56.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -670.049024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.049024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.049024 (E_RNA) where: Base-Base interactions energy: -447.172 where: short stacking energy: -210.534 Base-Backbone interact. energy: 0.242 local terms energy: -223.119371 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -37.729 tors. eta vs tors. theta energy: -62.360 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: 8 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -625.072904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.072904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.072904 (E_RNA) where: Base-Base interactions energy: -438.865 where: short stacking energy: -179.458 Base-Backbone interact. energy: -1.249 local terms energy: -184.958958 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -612.941925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.941925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.941925 (E_RNA) where: Base-Base interactions energy: -422.865 where: short stacking energy: -185.931 Base-Backbone interact. energy: 0.650 local terms energy: -190.727074 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -58.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -517.749332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.749332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.749332 (E_RNA) where: Base-Base interactions energy: -338.586 where: short stacking energy: -152.013 Base-Backbone interact. energy: -0.530 local terms energy: -178.632608 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -36.193 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -37.284 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: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -460.162134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.162134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.162134 (E_RNA) where: Base-Base interactions energy: -285.997 where: short stacking energy: -144.104 Base-Backbone interact. energy: -0.902 local terms energy: -173.263173 where: bonds (distance) C4'-P energy: -34.164 bonds (distance) P-C4' energy: -36.477 flat angles C4'-P-C4' energy: -39.071 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -349.411513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.411513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.411513 (E_RNA) where: Base-Base interactions energy: -204.732 where: short stacking energy: -113.967 Base-Backbone interact. energy: -0.020 local terms energy: -144.660077 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -17.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -324.194466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.194466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.194466 (E_RNA) where: Base-Base interactions energy: -194.941 where: short stacking energy: -86.314 Base-Backbone interact. energy: -0.833 local terms energy: -128.419736 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -7.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -195.431436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.431436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.431436 (E_RNA) where: Base-Base interactions energy: -68.941 where: short stacking energy: -58.280 Base-Backbone interact. energy: 0.887 local terms energy: -127.377352 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -4.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -727.858712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.858712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.858712 (E_RNA) where: Base-Base interactions energy: -505.519 where: short stacking energy: -220.530 Base-Backbone interact. energy: 0.980 local terms energy: -223.319575 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -63.979 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: 305 Temperature: 0.950000 Total energy: -667.887179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.887179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.887179 (E_RNA) where: Base-Base interactions energy: -451.074 where: short stacking energy: -220.705 Base-Backbone interact. energy: -1.156 local terms energy: -215.657362 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -61.698 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: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -654.555164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.555164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.555164 (E_RNA) where: Base-Base interactions energy: -444.114 where: short stacking energy: -175.622 Base-Backbone interact. energy: -3.900 local terms energy: -206.540884 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -39.422 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -56.425 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: 305 Temperature: 1.050000 Total energy: -634.270756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.270756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.270756 (E_RNA) where: Base-Base interactions energy: -438.377 where: short stacking energy: -187.123 Base-Backbone interact. energy: -0.314 local terms energy: -195.579739 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -30.819 tors. eta vs tors. theta energy: -56.863 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: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -631.730775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.730775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.730775 (E_RNA) where: Base-Base interactions energy: -449.723 where: short stacking energy: -197.485 Base-Backbone interact. energy: -1.192 local terms energy: -180.816218 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -57.974 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: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -479.578595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.578595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.578595 (E_RNA) where: Base-Base interactions energy: -311.880 where: short stacking energy: -148.532 Base-Backbone interact. energy: -0.525 local terms energy: -167.173972 where: bonds (distance) C4'-P energy: -37.768 bonds (distance) P-C4' energy: -40.226 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -32.047 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: 305 Temperature: 1.200000 Total energy: -473.432334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.432334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.432334 (E_RNA) where: Base-Base interactions energy: -326.121 where: short stacking energy: -134.700 Base-Backbone interact. energy: 0.578 local terms energy: -147.889426 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -21.803 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: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -288.220395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.220395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.220395 (E_RNA) where: Base-Base interactions energy: -150.790 where: short stacking energy: -86.463 Base-Backbone interact. energy: -0.512 local terms energy: -136.918261 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -11.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -305.198896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.198896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.198896 (E_RNA) where: Base-Base interactions energy: -163.199 where: short stacking energy: -85.784 Base-Backbone interact. energy: -0.709 local terms energy: -141.290745 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -10.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -176.103641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.103641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.103641 (E_RNA) where: Base-Base interactions energy: -57.324 where: short stacking energy: -46.921 Base-Backbone interact. energy: -1.052 local terms energy: -117.728082 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -36.636 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: 8.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -731.855904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.855904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.855904 (E_RNA) where: Base-Base interactions energy: -504.737 where: short stacking energy: -211.586 Base-Backbone interact. energy: -0.713 local terms energy: -226.405143 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -61.711 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: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -657.085371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.085371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.085371 (E_RNA) where: Base-Base interactions energy: -446.879 where: short stacking energy: -201.586 Base-Backbone interact. energy: 0.144 local terms energy: -210.350614 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -57.469 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: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -642.466240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.466240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.466240 (E_RNA) where: Base-Base interactions energy: -438.776 where: short stacking energy: -204.138 Base-Backbone interact. energy: 0.361 local terms energy: -204.051598 where: bonds (distance) C4'-P energy: -39.780 bonds (distance) P-C4' energy: -40.721 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -54.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -621.792964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.792964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.792964 (E_RNA) where: Base-Base interactions energy: -429.664 where: short stacking energy: -186.545 Base-Backbone interact. energy: -0.156 local terms energy: -191.972829 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -617.286815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.286815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.286815 (E_RNA) where: Base-Base interactions energy: -422.687 where: short stacking energy: -177.832 Base-Backbone interact. energy: -1.102 local terms energy: -193.497754 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -520.998353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.998353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.998353 (E_RNA) where: Base-Base interactions energy: -343.811 where: short stacking energy: -150.025 Base-Backbone interact. energy: -0.463 local terms energy: -176.724321 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -41.466 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: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -468.982529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.982529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.982529 (E_RNA) where: Base-Base interactions energy: -305.963 where: short stacking energy: -127.257 Base-Backbone interact. energy: 1.591 local terms energy: -164.610526 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -37.815 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -26.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -292.262655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.262655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.262655 (E_RNA) where: Base-Base interactions energy: -154.106 where: short stacking energy: -92.971 Base-Backbone interact. energy: -0.965 local terms energy: -137.191999 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -15.141 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: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -298.012297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.012297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.012297 (E_RNA) where: Base-Base interactions energy: -172.376 where: short stacking energy: -95.899 Base-Backbone interact. energy: -0.781 local terms energy: -124.855707 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -8.275 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: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -180.991823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.991823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.991823 (E_RNA) where: Base-Base interactions energy: -65.407 where: short stacking energy: -53.226 Base-Backbone interact. energy: -0.653 local terms energy: -114.931330 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: 6.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -746.778826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.778826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.778826 (E_RNA) where: Base-Base interactions energy: -522.765 where: short stacking energy: -209.566 Base-Backbone interact. energy: -1.257 local terms energy: -222.757238 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -33.334 tors. eta vs tors. theta energy: -60.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -654.413149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.413149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.413149 (E_RNA) where: Base-Base interactions energy: -447.751 where: short stacking energy: -201.702 Base-Backbone interact. energy: 0.527 local terms energy: -207.189145 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -55.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -649.329367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.329367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.329367 (E_RNA) where: Base-Base interactions energy: -440.762 where: short stacking energy: -206.330 Base-Backbone interact. energy: 2.810 local terms energy: -211.378016 where: bonds (distance) C4'-P energy: -31.056 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -58.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -651.826246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.826246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.826246 (E_RNA) where: Base-Base interactions energy: -444.866 where: short stacking energy: -191.946 Base-Backbone interact. energy: -1.395 local terms energy: -205.564603 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -37.878 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -57.546 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: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -607.433405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.433405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.433405 (E_RNA) where: Base-Base interactions energy: -414.644 where: short stacking energy: -183.043 Base-Backbone interact. energy: -0.221 local terms energy: -192.568494 where: bonds (distance) C4'-P energy: -40.577 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -45.838 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -518.920922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.920922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.920922 (E_RNA) where: Base-Base interactions energy: -339.795 where: short stacking energy: -163.863 Base-Backbone interact. energy: 0.052 local terms energy: -179.178179 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -473.712368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.712368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.712368 (E_RNA) where: Base-Base interactions energy: -299.382 where: short stacking energy: -134.365 Base-Backbone interact. energy: -0.184 local terms energy: -174.146836 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -39.957 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -28.946 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: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -343.464083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.464083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.464083 (E_RNA) where: Base-Base interactions energy: -206.880 where: short stacking energy: -111.385 Base-Backbone interact. energy: -0.786 local terms energy: -135.797997 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -18.498 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: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -302.387711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.387711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.387711 (E_RNA) where: Base-Base interactions energy: -159.650 where: short stacking energy: -100.065 Base-Backbone interact. energy: -1.398 local terms energy: -141.339995 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -23.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -187.589573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.589573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.589573 (E_RNA) where: Base-Base interactions energy: -57.771 where: short stacking energy: -46.400 Base-Backbone interact. energy: -0.907 local terms energy: -128.911817 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: 1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -721.763178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.763178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.763178 (E_RNA) where: Base-Base interactions energy: -490.718 where: short stacking energy: -216.087 Base-Backbone interact. energy: -2.714 local terms energy: -228.331313 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -36.864 tors. eta vs tors. theta energy: -64.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -668.765122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.765122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.765122 (E_RNA) where: Base-Base interactions energy: -459.247 where: short stacking energy: -196.046 Base-Backbone interact. energy: 2.055 local terms energy: -211.573182 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -49.487 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: 308 Temperature: 1.000000 Total energy: -625.663891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.663891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.663891 (E_RNA) where: Base-Base interactions energy: -423.548 where: short stacking energy: -182.537 Base-Backbone interact. energy: -0.490 local terms energy: -201.625610 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -40.521 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -630.232076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.232076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.232076 (E_RNA) where: Base-Base interactions energy: -424.631 where: short stacking energy: -175.493 Base-Backbone interact. energy: -0.840 local terms energy: -204.760885 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -631.361761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.361761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.361761 (E_RNA) where: Base-Base interactions energy: -439.045 where: short stacking energy: -191.705 Base-Backbone interact. energy: 1.325 local terms energy: -193.641449 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -53.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -536.038294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.038294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.038294 (E_RNA) where: Base-Base interactions energy: -346.733 where: short stacking energy: -145.663 Base-Backbone interact. energy: -1.990 local terms energy: -187.315304 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -469.150730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.150730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.150730 (E_RNA) where: Base-Base interactions energy: -300.724 where: short stacking energy: -132.806 Base-Backbone interact. energy: -1.604 local terms energy: -166.822882 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -38.949 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: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -297.502491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.502491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.502491 (E_RNA) where: Base-Base interactions energy: -155.659 where: short stacking energy: -84.599 Base-Backbone interact. energy: -1.293 local terms energy: -140.551126 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -0.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -309.639929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.639929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.639929 (E_RNA) where: Base-Base interactions energy: -159.856 where: short stacking energy: -76.690 Base-Backbone interact. energy: -0.225 local terms energy: -149.558761 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -6.819 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: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -234.997666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.997666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.997666 (E_RNA) where: Base-Base interactions energy: -105.876 where: short stacking energy: -79.106 Base-Backbone interact. energy: -0.606 local terms energy: -128.515149 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -13.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -731.091042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.091042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.091042 (E_RNA) where: Base-Base interactions energy: -497.153 where: short stacking energy: -224.964 Base-Backbone interact. energy: -0.119 local terms energy: -233.818901 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -65.887 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: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -663.337882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.337882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.337882 (E_RNA) where: Base-Base interactions energy: -457.977 where: short stacking energy: -189.844 Base-Backbone interact. energy: 1.342 local terms energy: -206.702626 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -615.989025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.989025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.989025 (E_RNA) where: Base-Base interactions energy: -412.912 where: short stacking energy: -187.928 Base-Backbone interact. energy: -0.024 local terms energy: -203.053131 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -625.247293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.247293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.247293 (E_RNA) where: Base-Base interactions energy: -432.966 where: short stacking energy: -189.949 Base-Backbone interact. energy: -0.675 local terms energy: -191.605543 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -604.563647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.563647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.563647 (E_RNA) where: Base-Base interactions energy: -429.220 where: short stacking energy: -185.405 Base-Backbone interact. energy: -0.729 local terms energy: -174.614630 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -31.018 tors. eta vs tors. theta energy: -46.955 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: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -518.580141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.580141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.580141 (E_RNA) where: Base-Base interactions energy: -341.764 where: short stacking energy: -157.699 Base-Backbone interact. energy: 3.884 local terms energy: -180.701037 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -41.123 flat angles C4'-P-C4' energy: -40.824 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -444.345053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.345053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.345053 (E_RNA) where: Base-Base interactions energy: -280.427 where: short stacking energy: -132.437 Base-Backbone interact. energy: -0.895 local terms energy: -163.022997 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -312.392677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.392677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.392677 (E_RNA) where: Base-Base interactions energy: -176.552 where: short stacking energy: -104.890 Base-Backbone interact. energy: -0.431 local terms energy: -135.410173 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -39.995 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -10.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -300.598024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.598024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.598024 (E_RNA) where: Base-Base interactions energy: -170.165 where: short stacking energy: -70.475 Base-Backbone interact. energy: -0.621 local terms energy: -129.812224 where: bonds (distance) C4'-P energy: -32.173 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -18.518 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: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -207.257775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.257775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.257775 (E_RNA) where: Base-Base interactions energy: -92.086 where: short stacking energy: -58.049 Base-Backbone interact. energy: -0.058 local terms energy: -115.113345 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: 1.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -716.474839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.474839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.474839 (E_RNA) where: Base-Base interactions energy: -494.536 where: short stacking energy: -212.689 Base-Backbone interact. energy: -0.560 local terms energy: -221.378700 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -37.268 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -61.634 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: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -676.222629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.222629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.222629 (E_RNA) where: Base-Base interactions energy: -460.931 where: short stacking energy: -196.690 Base-Backbone interact. energy: -0.678 local terms energy: -214.614161 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -47.732 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -652.069690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.069690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.069690 (E_RNA) where: Base-Base interactions energy: -444.681 where: short stacking energy: -192.717 Base-Backbone interact. energy: -0.398 local terms energy: -206.989921 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -631.721543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.721543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.721543 (E_RNA) where: Base-Base interactions energy: -421.073 where: short stacking energy: -188.096 Base-Backbone interact. energy: -0.300 local terms energy: -210.348416 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -55.321 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: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -615.261156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.261156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.261156 (E_RNA) where: Base-Base interactions energy: -416.554 where: short stacking energy: -192.895 Base-Backbone interact. energy: -0.373 local terms energy: -198.334840 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -54.022 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: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -509.631319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.631319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.631319 (E_RNA) where: Base-Base interactions energy: -338.012 where: short stacking energy: -143.154 Base-Backbone interact. energy: -0.364 local terms energy: -171.255457 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -36.236 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -26.576 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: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -444.079758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.079758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.079758 (E_RNA) where: Base-Base interactions energy: -293.765 where: short stacking energy: -133.266 Base-Backbone interact. energy: 0.352 local terms energy: -150.667216 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -22.787 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: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -333.852090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.852090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.852090 (E_RNA) where: Base-Base interactions energy: -194.429 where: short stacking energy: -91.563 Base-Backbone interact. energy: 0.237 local terms energy: -139.659822 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -11.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -266.203498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.203498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.203498 (E_RNA) where: Base-Base interactions energy: -137.644 where: short stacking energy: -86.903 Base-Backbone interact. energy: 2.073 local terms energy: -130.633217 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -5.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -191.339443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.339443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.339443 (E_RNA) where: Base-Base interactions energy: -90.189 where: short stacking energy: -54.637 Base-Backbone interact. energy: 3.242 local terms energy: -104.392814 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -35.061 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: 1.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -727.041466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.041466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.041466 (E_RNA) where: Base-Base interactions energy: -498.181 where: short stacking energy: -216.961 Base-Backbone interact. energy: -2.592 local terms energy: -226.268177 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -39.435 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -69.213 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: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -664.439473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.439473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.439473 (E_RNA) where: Base-Base interactions energy: -448.550 where: short stacking energy: -195.700 Base-Backbone interact. energy: -1.588 local terms energy: -214.301096 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -44.940 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -51.875 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: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -657.099685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.099685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.099685 (E_RNA) where: Base-Base interactions energy: -441.367 where: short stacking energy: -183.677 Base-Backbone interact. energy: -1.220 local terms energy: -214.512083 where: bonds (distance) C4'-P energy: -39.636 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -54.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -630.778194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.778194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.778194 (E_RNA) where: Base-Base interactions energy: -432.579 where: short stacking energy: -191.418 Base-Backbone interact. energy: 0.013 local terms energy: -198.212730 where: bonds (distance) C4'-P energy: -38.309 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -59.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -607.557192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.557192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.557192 (E_RNA) where: Base-Base interactions energy: -404.138 where: short stacking energy: -186.461 Base-Backbone interact. energy: 0.143 local terms energy: -203.561699 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -54.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -502.893128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.893128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.893128 (E_RNA) where: Base-Base interactions energy: -322.538 where: short stacking energy: -144.648 Base-Backbone interact. energy: -1.310 local terms energy: -179.044210 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -36.875 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -45.232 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: 311 Temperature: 1.200000 Total energy: -519.618477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.618477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.618477 (E_RNA) where: Base-Base interactions energy: -350.877 where: short stacking energy: -143.104 Base-Backbone interact. energy: -1.302 local terms energy: -167.439876 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -39.857 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -34.243 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: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -305.199157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.199157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.199157 (E_RNA) where: Base-Base interactions energy: -180.210 where: short stacking energy: -85.485 Base-Backbone interact. energy: -0.572 local terms energy: -124.417544 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -3.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -241.368370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.368370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.368370 (E_RNA) where: Base-Base interactions energy: -123.683 where: short stacking energy: -62.782 Base-Backbone interact. energy: -0.250 local terms energy: -117.435636 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -30.796 tors. eta vs tors. theta energy: 3.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -204.400611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.400611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.400611 (E_RNA) where: Base-Base interactions energy: -79.048 where: short stacking energy: -53.671 Base-Backbone interact. energy: -1.199 local terms energy: -124.153248 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -717.894134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.894134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.894134 (E_RNA) where: Base-Base interactions energy: -485.928 where: short stacking energy: -224.085 Base-Backbone interact. energy: -0.247 local terms energy: -231.718390 where: bonds (distance) C4'-P energy: -45.957 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -46.036 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -66.099 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: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -664.302026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.302026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.302026 (E_RNA) where: Base-Base interactions energy: -468.234 where: short stacking energy: -207.444 Base-Backbone interact. energy: -1.657 local terms energy: -194.411229 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -45.618 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: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -649.549436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.549436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.549436 (E_RNA) where: Base-Base interactions energy: -443.428 where: short stacking energy: -187.637 Base-Backbone interact. energy: 0.163 local terms energy: -206.284229 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -53.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -613.657802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.657802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.657802 (E_RNA) where: Base-Base interactions energy: -424.722 where: short stacking energy: -187.248 Base-Backbone interact. energy: -0.141 local terms energy: -188.795083 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -49.928 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: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -611.059137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.059137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.059137 (E_RNA) where: Base-Base interactions energy: -418.196 where: short stacking energy: -180.572 Base-Backbone interact. energy: -0.254 local terms energy: -192.609902 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -48.179 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: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -532.715903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.715903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.715903 (E_RNA) where: Base-Base interactions energy: -368.694 where: short stacking energy: -159.360 Base-Backbone interact. energy: -1.334 local terms energy: -162.687578 where: bonds (distance) C4'-P energy: -35.078 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -534.037883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.037883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.037883 (E_RNA) where: Base-Base interactions energy: -365.358 where: short stacking energy: -161.859 Base-Backbone interact. energy: -0.244 local terms energy: -168.435281 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -296.449129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.449129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.449129 (E_RNA) where: Base-Base interactions energy: -157.913 where: short stacking energy: -87.977 Base-Backbone interact. energy: -0.321 local terms energy: -138.215342 where: bonds (distance) C4'-P energy: -35.305 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -7.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -276.506722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.506722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.506722 (E_RNA) where: Base-Base interactions energy: -145.437 where: short stacking energy: -87.473 Base-Backbone interact. energy: -0.436 local terms energy: -130.633980 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -11.646 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: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -178.134947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.134947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.134947 (E_RNA) where: Base-Base interactions energy: -57.553 where: short stacking energy: -52.154 Base-Backbone interact. energy: 0.305 local terms energy: -120.886647 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: 1.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -716.315751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.315751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.315751 (E_RNA) where: Base-Base interactions energy: -489.068 where: short stacking energy: -216.332 Base-Backbone interact. energy: -0.932 local terms energy: -226.315215 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -65.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -674.159877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.159877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.159877 (E_RNA) where: Base-Base interactions energy: -453.679 where: short stacking energy: -193.173 Base-Backbone interact. energy: -0.832 local terms energy: -219.648696 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -56.774 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: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -645.103249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.103249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.103249 (E_RNA) where: Base-Base interactions energy: -433.338 where: short stacking energy: -178.157 Base-Backbone interact. energy: -0.948 local terms energy: -210.817515 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -48.598 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: 313 Temperature: 1.050000 Total energy: -606.792257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.792257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.792257 (E_RNA) where: Base-Base interactions energy: -407.929 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.362 local terms energy: -198.501059 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -618.951389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.951389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.951389 (E_RNA) where: Base-Base interactions energy: -417.038 where: short stacking energy: -180.275 Base-Backbone interact. energy: -0.497 local terms energy: -201.416382 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -528.947006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.947006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.947006 (E_RNA) where: Base-Base interactions energy: -350.643 where: short stacking energy: -158.367 Base-Backbone interact. energy: -0.454 local terms energy: -177.849607 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -36.788 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -24.021 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: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -532.030864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.030864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.030864 (E_RNA) where: Base-Base interactions energy: -358.895 where: short stacking energy: -150.485 Base-Backbone interact. energy: -0.356 local terms energy: -172.779818 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -330.042490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.042490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.042490 (E_RNA) where: Base-Base interactions energy: -166.857 where: short stacking energy: -87.971 Base-Backbone interact. energy: -1.813 local terms energy: -161.371811 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -20.763 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: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -294.032967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.032967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.032967 (E_RNA) where: Base-Base interactions energy: -169.564 where: short stacking energy: -85.883 Base-Backbone interact. energy: 4.828 local terms energy: -129.296807 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -10.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -184.252614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.252614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.252614 (E_RNA) where: Base-Base interactions energy: -84.330 where: short stacking energy: -65.657 Base-Backbone interact. energy: -0.911 local terms energy: -99.011202 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -17.262 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: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -736.022967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.022967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.022967 (E_RNA) where: Base-Base interactions energy: -500.712 where: short stacking energy: -233.310 Base-Backbone interact. energy: -1.263 local terms energy: -234.047913 where: bonds (distance) C4'-P energy: -42.299 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -68.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -663.709819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.709819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.709819 (E_RNA) where: Base-Base interactions energy: -446.856 where: short stacking energy: -204.697 Base-Backbone interact. energy: 2.452 local terms energy: -219.305950 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -56.761 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: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -646.701085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.701085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.701085 (E_RNA) where: Base-Base interactions energy: -442.541 where: short stacking energy: -194.177 Base-Backbone interact. energy: 2.534 local terms energy: -206.693500 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -611.177674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.177674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.177674 (E_RNA) where: Base-Base interactions energy: -411.104 where: short stacking energy: -173.982 Base-Backbone interact. energy: -0.596 local terms energy: -199.477784 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -43.474 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: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -613.031231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.031231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.031231 (E_RNA) where: Base-Base interactions energy: -422.821 where: short stacking energy: -186.580 Base-Backbone interact. energy: -1.187 local terms energy: -189.024099 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -57.300 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: 314 Temperature: 1.150000 Total energy: -520.125917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.125917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.125917 (E_RNA) where: Base-Base interactions energy: -349.668 where: short stacking energy: -152.491 Base-Backbone interact. energy: -1.598 local terms energy: -168.859411 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -546.117374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.117374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.117374 (E_RNA) where: Base-Base interactions energy: -388.633 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.948 local terms energy: -156.535704 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -347.616916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.616916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.616916 (E_RNA) where: Base-Base interactions energy: -218.608 where: short stacking energy: -106.403 Base-Backbone interact. energy: -0.169 local terms energy: -128.839911 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -18.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -298.783237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.783237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.783237 (E_RNA) where: Base-Base interactions energy: -164.842 where: short stacking energy: -82.261 Base-Backbone interact. energy: -0.259 local terms energy: -133.682406 where: bonds (distance) C4'-P energy: -34.367 bonds (distance) P-C4' energy: -37.616 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -0.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -190.947717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.947717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.947717 (E_RNA) where: Base-Base interactions energy: -71.870 where: short stacking energy: -57.052 Base-Backbone interact. energy: 1.653 local terms energy: -120.730641 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: 1.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -716.234280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.234280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.234280 (E_RNA) where: Base-Base interactions energy: -482.828 where: short stacking energy: -212.866 Base-Backbone interact. energy: -1.072 local terms energy: -232.334246 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -71.413 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: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -665.618314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.618314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.618314 (E_RNA) where: Base-Base interactions energy: -460.132 where: short stacking energy: -201.059 Base-Backbone interact. energy: -1.015 local terms energy: -204.471807 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -52.831 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: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -641.094596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.094596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.094596 (E_RNA) where: Base-Base interactions energy: -440.729 where: short stacking energy: -180.654 Base-Backbone interact. energy: -1.482 local terms energy: -198.883482 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -46.147 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -44.830 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: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -617.020897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.020897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.020897 (E_RNA) where: Base-Base interactions energy: -431.621 where: short stacking energy: -170.993 Base-Backbone interact. energy: -0.319 local terms energy: -185.080462 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -39.895 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -40.955 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: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -625.939530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.939530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.939530 (E_RNA) where: Base-Base interactions energy: -427.496 where: short stacking energy: -178.226 Base-Backbone interact. energy: -0.141 local terms energy: -198.302432 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -45.771 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -53.592 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: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -545.254873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.254873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.254873 (E_RNA) where: Base-Base interactions energy: -371.210 where: short stacking energy: -157.483 Base-Backbone interact. energy: -1.431 local terms energy: -172.613429 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -36.836 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -473.636603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.636603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.636603 (E_RNA) where: Base-Base interactions energy: -318.124 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.583 local terms energy: -154.929021 where: bonds (distance) C4'-P energy: -33.035 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -357.483034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.483034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.483034 (E_RNA) where: Base-Base interactions energy: -208.061 where: short stacking energy: -106.914 Base-Backbone interact. energy: -0.448 local terms energy: -148.973638 where: bonds (distance) C4'-P energy: -31.996 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -21.551 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: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -360.005695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.005695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.005695 (E_RNA) where: Base-Base interactions energy: -224.168 where: short stacking energy: -98.872 Base-Backbone interact. energy: 6.003 local terms energy: -141.840850 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -27.727 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: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -185.585596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.585596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.585596 (E_RNA) where: Base-Base interactions energy: -84.749 where: short stacking energy: -60.395 Base-Backbone interact. energy: 4.597 local terms energy: -105.434223 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: 2.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -730.335996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.335996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.335996 (E_RNA) where: Base-Base interactions energy: -491.318 where: short stacking energy: -222.485 Base-Backbone interact. energy: -2.415 local terms energy: -236.602813 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -69.641 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: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -662.559740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.559740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.559740 (E_RNA) where: Base-Base interactions energy: -446.074 where: short stacking energy: -190.996 Base-Backbone interact. energy: -0.061 local terms energy: -216.423997 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -57.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -631.791657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.791657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.791657 (E_RNA) where: Base-Base interactions energy: -431.348 where: short stacking energy: -166.126 Base-Backbone interact. energy: 1.453 local terms energy: -201.897375 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -44.500 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: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -620.860654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.860654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.860654 (E_RNA) where: Base-Base interactions energy: -425.260 where: short stacking energy: -175.292 Base-Backbone interact. energy: -1.139 local terms energy: -194.461516 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -609.258528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.258528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.258528 (E_RNA) where: Base-Base interactions energy: -398.002 where: short stacking energy: -176.027 Base-Backbone interact. energy: 2.312 local terms energy: -213.568995 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -50.955 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: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -562.943626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.943626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.943626 (E_RNA) where: Base-Base interactions energy: -384.826 where: short stacking energy: -160.892 Base-Backbone interact. energy: 0.163 local terms energy: -178.280420 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -45.662 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: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -489.962283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.962283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.962283 (E_RNA) where: Base-Base interactions energy: -334.814 where: short stacking energy: -149.759 Base-Backbone interact. energy: -1.178 local terms energy: -153.969895 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -30.426 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: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -401.198881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.198881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.198881 (E_RNA) where: Base-Base interactions energy: -240.467 where: short stacking energy: -123.186 Base-Backbone interact. energy: 0.799 local terms energy: -161.530503 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -38.826 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -22.628 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: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -387.842538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.842538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.842538 (E_RNA) where: Base-Base interactions energy: -243.308 where: short stacking energy: -93.529 Base-Backbone interact. energy: -1.187 local terms energy: -143.348119 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -34.466 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -6.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -166.326233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.326233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.326233 (E_RNA) where: Base-Base interactions energy: -60.570 where: short stacking energy: -58.346 Base-Backbone interact. energy: 1.035 local terms energy: -106.790909 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: 3.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -721.975033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.975033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.975033 (E_RNA) where: Base-Base interactions energy: -491.557 where: short stacking energy: -222.585 Base-Backbone interact. energy: -1.614 local terms energy: -228.803481 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -48.125 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -69.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -641.651915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.651915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.651915 (E_RNA) where: Base-Base interactions energy: -442.937 where: short stacking energy: -176.817 Base-Backbone interact. energy: -0.414 local terms energy: -198.300525 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -50.320 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: 317 Temperature: 1.000000 Total energy: -636.866406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.866406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.866406 (E_RNA) where: Base-Base interactions energy: -440.342 where: short stacking energy: -188.648 Base-Backbone interact. energy: -1.017 local terms energy: -195.506896 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -57.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -639.485052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.485052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.485052 (E_RNA) where: Base-Base interactions energy: -424.968 where: short stacking energy: -189.928 Base-Backbone interact. energy: -1.720 local terms energy: -212.796297 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -48.583 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -640.016723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.016723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.016723 (E_RNA) where: Base-Base interactions energy: -437.382 where: short stacking energy: -204.650 Base-Backbone interact. energy: -0.214 local terms energy: -202.420508 where: bonds (distance) C4'-P energy: -38.159 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -56.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -528.900476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.900476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.900476 (E_RNA) where: Base-Base interactions energy: -350.076 where: short stacking energy: -146.274 Base-Backbone interact. energy: -0.613 local terms energy: -178.211044 where: bonds (distance) C4'-P energy: -40.051 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -41.036 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: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -480.363014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.363014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.363014 (E_RNA) where: Base-Base interactions energy: -319.390 where: short stacking energy: -146.032 Base-Backbone interact. energy: 4.326 local terms energy: -165.299146 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -386.235549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.235549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.235549 (E_RNA) where: Base-Base interactions energy: -226.785 where: short stacking energy: -115.965 Base-Backbone interact. energy: -0.586 local terms energy: -158.863678 where: bonds (distance) C4'-P energy: -33.440 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -31.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -277.472475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.472475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.472475 (E_RNA) where: Base-Base interactions energy: -140.696 where: short stacking energy: -84.691 Base-Backbone interact. energy: -0.442 local terms energy: -136.334162 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -9.585 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: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -189.278105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.278105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.278105 (E_RNA) where: Base-Base interactions energy: -66.633 where: short stacking energy: -54.450 Base-Backbone interact. energy: -0.867 local terms energy: -121.777949 where: bonds (distance) C4'-P energy: -36.197 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -721.283379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.283379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.283379 (E_RNA) where: Base-Base interactions energy: -487.432 where: short stacking energy: -216.409 Base-Backbone interact. energy: -0.563 local terms energy: -233.288199 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -38.187 tors. eta vs tors. theta energy: -68.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -659.819938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.819938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.819938 (E_RNA) where: Base-Base interactions energy: -442.157 where: short stacking energy: -174.937 Base-Backbone interact. energy: -0.804 local terms energy: -216.859558 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -43.573 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -44.894 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: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -653.152678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.152678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.152678 (E_RNA) where: Base-Base interactions energy: -438.223 where: short stacking energy: -185.657 Base-Backbone interact. energy: -0.446 local terms energy: -214.482867 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -615.565799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.565799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.565799 (E_RNA) where: Base-Base interactions energy: -408.185 where: short stacking energy: -179.309 Base-Backbone interact. energy: -0.843 local terms energy: -206.537437 where: bonds (distance) C4'-P energy: -36.869 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -615.478425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.478425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.478425 (E_RNA) where: Base-Base interactions energy: -417.020 where: short stacking energy: -183.583 Base-Backbone interact. energy: -0.353 local terms energy: -198.105031 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -39.526 flat angles C4'-P-C4' energy: -45.891 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -55.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -525.602508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.602508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.602508 (E_RNA) where: Base-Base interactions energy: -348.468 where: short stacking energy: -145.590 Base-Backbone interact. energy: -0.306 local terms energy: -176.828642 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -39.444 flat angles P-C4'-P energy: -28.922 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: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -515.222655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.222655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.222655 (E_RNA) where: Base-Base interactions energy: -327.159 where: short stacking energy: -146.157 Base-Backbone interact. energy: 0.729 local terms energy: -188.793409 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -38.090 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -354.404461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.404461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.404461 (E_RNA) where: Base-Base interactions energy: -208.616 where: short stacking energy: -102.332 Base-Backbone interact. energy: 1.279 local terms energy: -147.066751 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -35.131 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -20.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -208.585516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.585516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.585516 (E_RNA) where: Base-Base interactions energy: -77.709 where: short stacking energy: -76.815 Base-Backbone interact. energy: -0.304 local terms energy: -130.572903 where: bonds (distance) C4'-P energy: -36.413 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -42.232 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -4.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -299.431268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.431268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.431268 (E_RNA) where: Base-Base interactions energy: -178.822 where: short stacking energy: -75.768 Base-Backbone interact. energy: -1.132 local terms energy: -119.477626 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -1.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -720.917722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.917722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.917722 (E_RNA) where: Base-Base interactions energy: -492.224 where: short stacking energy: -211.887 Base-Backbone interact. energy: -1.630 local terms energy: -227.063787 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -67.316 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: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -672.434146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.434146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.434146 (E_RNA) where: Base-Base interactions energy: -457.691 where: short stacking energy: -188.699 Base-Backbone interact. energy: -1.361 local terms energy: -213.381564 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -54.088 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: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -649.249945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.249945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.249945 (E_RNA) where: Base-Base interactions energy: -440.578 where: short stacking energy: -186.659 Base-Backbone interact. energy: -0.754 local terms energy: -207.918353 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -626.108867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.108867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.108867 (E_RNA) where: Base-Base interactions energy: -437.606 where: short stacking energy: -168.979 Base-Backbone interact. energy: -1.466 local terms energy: -187.036846 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -586.263190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.263190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.263190 (E_RNA) where: Base-Base interactions energy: -392.411 where: short stacking energy: -171.472 Base-Backbone interact. energy: -0.934 local terms energy: -192.918241 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -41.147 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -502.066376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.066376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.066376 (E_RNA) where: Base-Base interactions energy: -326.021 where: short stacking energy: -142.338 Base-Backbone interact. energy: -0.763 local terms energy: -175.281987 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -35.008 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -494.323555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.323555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.323555 (E_RNA) where: Base-Base interactions energy: -332.087 where: short stacking energy: -149.502 Base-Backbone interact. energy: -0.593 local terms energy: -161.643277 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -26.864 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: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -379.103062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.103062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.103062 (E_RNA) where: Base-Base interactions energy: -234.633 where: short stacking energy: -113.196 Base-Backbone interact. energy: -0.517 local terms energy: -143.953120 where: bonds (distance) C4'-P energy: -34.533 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -17.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -196.456875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.456875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.456875 (E_RNA) where: Base-Base interactions energy: -78.124 where: short stacking energy: -56.690 Base-Backbone interact. energy: -1.749 local terms energy: -116.584462 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: 0.146 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: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -308.814815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.814815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.814815 (E_RNA) where: Base-Base interactions energy: -183.338 where: short stacking energy: -82.442 Base-Backbone interact. energy: -1.237 local terms energy: -124.240403 where: bonds (distance) C4'-P energy: -40.899 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -2.913 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: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -718.134849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.134849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.134849 (E_RNA) where: Base-Base interactions energy: -493.530 where: short stacking energy: -223.126 Base-Backbone interact. energy: -0.616 local terms energy: -223.989141 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -65.118 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: 2, replica: 5 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -652.586201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.586201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.586201 (E_RNA) where: Base-Base interactions energy: -439.984 where: short stacking energy: -184.786 Base-Backbone interact. energy: 0.485 local terms energy: -213.087591 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -57.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -657.595705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.595705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.595705 (E_RNA) where: Base-Base interactions energy: -448.379 where: short stacking energy: -203.094 Base-Backbone interact. energy: -0.481 local terms energy: -208.736119 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -57.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -608.038571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.038571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.038571 (E_RNA) where: Base-Base interactions energy: -413.654 where: short stacking energy: -185.491 Base-Backbone interact. energy: 0.544 local terms energy: -194.928490 where: bonds (distance) C4'-P energy: -42.315 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -589.451947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.451947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.451947 (E_RNA) where: Base-Base interactions energy: -401.530 where: short stacking energy: -183.048 Base-Backbone interact. energy: -0.585 local terms energy: -187.337194 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -36.503 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -41.950 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: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -532.752305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.752305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.752305 (E_RNA) where: Base-Base interactions energy: -359.043 where: short stacking energy: -155.593 Base-Backbone interact. energy: -1.140 local terms energy: -172.568747 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -36.934 flat angles P-C4'-P energy: -31.140 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: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -545.405253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.405253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.405253 (E_RNA) where: Base-Base interactions energy: -364.207 where: short stacking energy: -163.215 Base-Backbone interact. energy: -0.162 local terms energy: -181.036185 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -407.902996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.902996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.902996 (E_RNA) where: Base-Base interactions energy: -236.003 where: short stacking energy: -116.119 Base-Backbone interact. energy: -0.112 local terms energy: -171.787824 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -31.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -314.419940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.419940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.419940 (E_RNA) where: Base-Base interactions energy: -187.927 where: short stacking energy: -88.208 Base-Backbone interact. energy: -2.396 local terms energy: -124.096711 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -9.166 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: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -200.427764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.427764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.427764 (E_RNA) where: Base-Base interactions energy: -88.319 where: short stacking energy: -59.258 Base-Backbone interact. energy: 0.099 local terms energy: -112.207862 where: bonds (distance) C4'-P energy: -37.812 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -2.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -734.957439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.957439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.957439 (E_RNA) where: Base-Base interactions energy: -497.494 where: short stacking energy: -224.812 Base-Backbone interact. energy: -1.289 local terms energy: -236.174200 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -65.988 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: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -655.502631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.502631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.502631 (E_RNA) where: Base-Base interactions energy: -448.572 where: short stacking energy: -193.870 Base-Backbone interact. energy: -0.700 local terms energy: -206.230538 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -57.373 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: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -619.774191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.774191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.774191 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -183.696 Base-Backbone interact. energy: -1.197 local terms energy: -192.441858 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -46.513 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: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -612.721846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.721846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.721846 (E_RNA) where: Base-Base interactions energy: -408.723 where: short stacking energy: -189.472 Base-Backbone interact. energy: -0.221 local terms energy: -203.778593 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -55.586 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: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -601.007926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.007926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.007926 (E_RNA) where: Base-Base interactions energy: -407.073 where: short stacking energy: -178.945 Base-Backbone interact. energy: -1.003 local terms energy: -192.931677 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -52.860 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: 2 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -521.637213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.637213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.637213 (E_RNA) where: Base-Base interactions energy: -340.165 where: short stacking energy: -138.690 Base-Backbone interact. energy: -0.569 local terms energy: -180.903149 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -37.185 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: -39.244 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: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -526.805519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.805519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.805519 (E_RNA) where: Base-Base interactions energy: -348.387 where: short stacking energy: -158.507 Base-Backbone interact. energy: 0.502 local terms energy: -178.920003 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -417.814149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.814149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.814149 (E_RNA) where: Base-Base interactions energy: -259.530 where: short stacking energy: -121.718 Base-Backbone interact. energy: -0.990 local terms energy: -157.293356 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -348.053227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.053227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.053227 (E_RNA) where: Base-Base interactions energy: -215.183 where: short stacking energy: -80.324 Base-Backbone interact. energy: -0.918 local terms energy: -131.952650 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -3.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -240.236273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.236273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.236273 (E_RNA) where: Base-Base interactions energy: -120.584 where: short stacking energy: -73.782 Base-Backbone interact. energy: 0.489 local terms energy: -120.140973 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -1.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -739.918167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.918167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.918167 (E_RNA) where: Base-Base interactions energy: -511.629 where: short stacking energy: -225.089 Base-Backbone interact. energy: -0.752 local terms energy: -227.537158 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -71.575 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: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -660.340623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.340623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.340623 (E_RNA) where: Base-Base interactions energy: -456.643 where: short stacking energy: -189.334 Base-Backbone interact. energy: -0.021 local terms energy: -203.676867 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -617.032996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.032996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.032996 (E_RNA) where: Base-Base interactions energy: -424.797 where: short stacking energy: -189.886 Base-Backbone interact. energy: -0.321 local terms energy: -191.914446 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -605.784901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.784901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.784901 (E_RNA) where: Base-Base interactions energy: -415.759 where: short stacking energy: -191.581 Base-Backbone interact. energy: 0.814 local terms energy: -190.839803 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -52.190 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: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -594.544033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.544033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.544033 (E_RNA) where: Base-Base interactions energy: -404.122 where: short stacking energy: -170.285 Base-Backbone interact. energy: -0.890 local terms energy: -189.531801 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -529.608418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.608418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.608418 (E_RNA) where: Base-Base interactions energy: -362.079 where: short stacking energy: -155.706 Base-Backbone interact. energy: -1.302 local terms energy: -166.227918 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -21.582 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: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -493.125400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.125400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.125400 (E_RNA) where: Base-Base interactions energy: -331.193 where: short stacking energy: -151.037 Base-Backbone interact. energy: -0.063 local terms energy: -161.869468 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -400.779963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.779963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.779963 (E_RNA) where: Base-Base interactions energy: -242.684 where: short stacking energy: -119.885 Base-Backbone interact. energy: -0.452 local terms energy: -157.644925 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -28.653 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: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -365.850827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.850827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.850827 (E_RNA) where: Base-Base interactions energy: -231.073 where: short stacking energy: -113.839 Base-Backbone interact. energy: -1.123 local terms energy: -133.654330 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -242.862838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.862838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.862838 (E_RNA) where: Base-Base interactions energy: -112.149 where: short stacking energy: -62.339 Base-Backbone interact. energy: -0.405 local terms energy: -130.308367 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: 1.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -723.186570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.186570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.186570 (E_RNA) where: Base-Base interactions energy: -500.750 where: short stacking energy: -217.934 Base-Backbone interact. energy: 0.530 local terms energy: -222.966365 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -43.532 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -67.649 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: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -661.562045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.562045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.562045 (E_RNA) where: Base-Base interactions energy: -452.554 where: short stacking energy: -197.616 Base-Backbone interact. energy: -0.408 local terms energy: -208.600231 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -47.309 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -53.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -639.203389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.203389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.203389 (E_RNA) where: Base-Base interactions energy: -434.493 where: short stacking energy: -200.202 Base-Backbone interact. energy: -0.615 local terms energy: -204.095542 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -56.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -602.193407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.193407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.193407 (E_RNA) where: Base-Base interactions energy: -405.648 where: short stacking energy: -172.270 Base-Backbone interact. energy: -0.211 local terms energy: -196.334604 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -594.485036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.485036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.485036 (E_RNA) where: Base-Base interactions energy: -405.308 where: short stacking energy: -177.724 Base-Backbone interact. energy: -1.328 local terms energy: -187.849406 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -511.354242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.354242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.354242 (E_RNA) where: Base-Base interactions energy: -338.048 where: short stacking energy: -145.533 Base-Backbone interact. energy: -1.427 local terms energy: -171.879345 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -502.547009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.547009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.547009 (E_RNA) where: Base-Base interactions energy: -320.144 where: short stacking energy: -139.878 Base-Backbone interact. energy: -0.258 local terms energy: -182.144290 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -32.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -369.023617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.023617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.023617 (E_RNA) where: Base-Base interactions energy: -221.847 where: short stacking energy: -100.487 Base-Backbone interact. energy: -0.946 local terms energy: -146.230270 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -15.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -314.924333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.924333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.924333 (E_RNA) where: Base-Base interactions energy: -176.488 where: short stacking energy: -89.653 Base-Backbone interact. energy: -1.172 local terms energy: -137.264456 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -15.022 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: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -267.801626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.801626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.801626 (E_RNA) where: Base-Base interactions energy: -150.967 where: short stacking energy: -76.642 Base-Backbone interact. energy: 2.936 local terms energy: -119.770739 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -5.201 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: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -713.726452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.726452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.726452 (E_RNA) where: Base-Base interactions energy: -477.766 where: short stacking energy: -214.522 Base-Backbone interact. energy: -1.692 local terms energy: -234.267686 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -63.939 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: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -662.076141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.076141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.076141 (E_RNA) where: Base-Base interactions energy: -453.569 where: short stacking energy: -201.260 Base-Backbone interact. energy: -1.421 local terms energy: -207.086402 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -48.011 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -53.202 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: 324 Temperature: 1.000000 Total energy: -654.795040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.795040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.795040 (E_RNA) where: Base-Base interactions energy: -454.374 where: short stacking energy: -189.087 Base-Backbone interact. energy: -0.306 local terms energy: -200.114268 where: bonds (distance) C4'-P energy: -35.717 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -54.571 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: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -591.615521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.615521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.615521 (E_RNA) where: Base-Base interactions energy: -397.820 where: short stacking energy: -167.245 Base-Backbone interact. energy: -0.385 local terms energy: -193.410431 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -610.405787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.405787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.405787 (E_RNA) where: Base-Base interactions energy: -411.763 where: short stacking energy: -177.486 Base-Backbone interact. energy: -0.982 local terms energy: -197.660626 where: bonds (distance) C4'-P energy: -37.213 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -46.838 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: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -514.590297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.590297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.590297 (E_RNA) where: Base-Base interactions energy: -344.806 where: short stacking energy: -144.994 Base-Backbone interact. energy: -0.144 local terms energy: -169.640257 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -27.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -509.369323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.369323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.369323 (E_RNA) where: Base-Base interactions energy: -329.014 where: short stacking energy: -141.488 Base-Backbone interact. energy: 0.169 local terms energy: -180.524473 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -46.042 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -32.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -350.457591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.457591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.457591 (E_RNA) where: Base-Base interactions energy: -200.650 where: short stacking energy: -87.693 Base-Backbone interact. energy: 3.988 local terms energy: -153.795549 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -8.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -291.966972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.966972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.966972 (E_RNA) where: Base-Base interactions energy: -162.229 where: short stacking energy: -80.478 Base-Backbone interact. energy: -0.790 local terms energy: -128.948854 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -8.118 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: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -197.698189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.698189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.698189 (E_RNA) where: Base-Base interactions energy: -83.787 where: short stacking energy: -56.499 Base-Backbone interact. energy: 0.583 local terms energy: -114.494203 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -35.137 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -3.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -726.685685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.685685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.685685 (E_RNA) where: Base-Base interactions energy: -503.153 where: short stacking energy: -215.467 Base-Backbone interact. energy: 1.494 local terms energy: -225.026472 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -64.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -679.230938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.230938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.230938 (E_RNA) where: Base-Base interactions energy: -463.169 where: short stacking energy: -201.107 Base-Backbone interact. energy: -1.140 local terms energy: -214.921713 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -30.801 tors. eta vs tors. theta energy: -55.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -651.133074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.133074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.133074 (E_RNA) where: Base-Base interactions energy: -452.289 where: short stacking energy: -190.096 Base-Backbone interact. energy: -1.039 local terms energy: -197.805243 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -53.277 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: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -603.505863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.505863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.505863 (E_RNA) where: Base-Base interactions energy: -406.555 where: short stacking energy: -166.760 Base-Backbone interact. energy: 0.585 local terms energy: -197.536156 where: bonds (distance) C4'-P energy: -38.292 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -37.146 flat angles P-C4'-P energy: -32.192 tors. eta vs tors. theta energy: -49.689 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: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -592.284408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.284408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.284408 (E_RNA) where: Base-Base interactions energy: -400.584 where: short stacking energy: -181.062 Base-Backbone interact. energy: 0.336 local terms energy: -192.036150 where: bonds (distance) C4'-P energy: -34.037 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -55.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -523.056613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.056613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.056613 (E_RNA) where: Base-Base interactions energy: -345.126 where: short stacking energy: -149.204 Base-Backbone interact. energy: 0.991 local terms energy: -178.921585 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -39.079 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -32.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -490.364292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.364292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.364292 (E_RNA) where: Base-Base interactions energy: -325.769 where: short stacking energy: -131.707 Base-Backbone interact. energy: -0.301 local terms energy: -164.294436 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -27.621 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: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -284.911717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.911717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.911717 (E_RNA) where: Base-Base interactions energy: -151.843 where: short stacking energy: -66.027 Base-Backbone interact. energy: -1.066 local terms energy: -132.002267 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -1.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -337.987945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.987945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.987945 (E_RNA) where: Base-Base interactions energy: -210.083 where: short stacking energy: -109.466 Base-Backbone interact. energy: -1.052 local terms energy: -126.852748 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -15.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -195.361354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.361354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.361354 (E_RNA) where: Base-Base interactions energy: -64.271 where: short stacking energy: -49.321 Base-Backbone interact. energy: -0.387 local terms energy: -130.704007 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -40.262 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -6.653 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: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -724.623707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.623707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.623707 (E_RNA) where: Base-Base interactions energy: -493.236 where: short stacking energy: -221.286 Base-Backbone interact. energy: -0.304 local terms energy: -231.083357 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -63.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -663.550359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.550359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.550359 (E_RNA) where: Base-Base interactions energy: -460.276 where: short stacking energy: -193.107 Base-Backbone interact. energy: 1.405 local terms energy: -204.679199 where: bonds (distance) C4'-P energy: -46.090 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -53.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -622.199758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.199758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.199758 (E_RNA) where: Base-Base interactions energy: -421.637 where: short stacking energy: -190.036 Base-Backbone interact. energy: -1.887 local terms energy: -198.676599 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -44.375 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -54.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -625.833606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.833606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.833606 (E_RNA) where: Base-Base interactions energy: -420.468 where: short stacking energy: -183.387 Base-Backbone interact. energy: -0.776 local terms energy: -204.589611 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -54.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -594.288046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.288046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.288046 (E_RNA) where: Base-Base interactions energy: -399.559 where: short stacking energy: -181.938 Base-Backbone interact. energy: -0.273 local terms energy: -194.455197 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -52.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -550.892283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.892283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.892283 (E_RNA) where: Base-Base interactions energy: -379.904 where: short stacking energy: -166.949 Base-Backbone interact. energy: 1.056 local terms energy: -172.043952 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -40.779 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: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -491.499138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.499138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.499138 (E_RNA) where: Base-Base interactions energy: -339.202 where: short stacking energy: -143.060 Base-Backbone interact. energy: -0.186 local terms energy: -152.111032 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -268.095004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.095004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.095004 (E_RNA) where: Base-Base interactions energy: -141.987 where: short stacking energy: -81.869 Base-Backbone interact. energy: -0.428 local terms energy: -125.680356 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -11.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -344.186913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.186913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.186913 (E_RNA) where: Base-Base interactions energy: -204.286 where: short stacking energy: -108.389 Base-Backbone interact. energy: -0.026 local terms energy: -139.874514 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -11.978 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: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -183.366651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.366651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.366651 (E_RNA) where: Base-Base interactions energy: -66.280 where: short stacking energy: -60.247 Base-Backbone interact. energy: -0.336 local terms energy: -116.750124 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -28.186 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: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -732.182506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.182506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.182506 (E_RNA) where: Base-Base interactions energy: -512.359 where: short stacking energy: -229.331 Base-Backbone interact. energy: -1.390 local terms energy: -218.432989 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -37.015 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -67.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -662.095679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.095679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.095679 (E_RNA) where: Base-Base interactions energy: -450.332 where: short stacking energy: -207.164 Base-Backbone interact. energy: -0.975 local terms energy: -210.789363 where: bonds (distance) C4'-P energy: -42.432 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -55.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -635.127215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.127215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.127215 (E_RNA) where: Base-Base interactions energy: -437.694 where: short stacking energy: -202.347 Base-Backbone interact. energy: -2.087 local terms energy: -195.345643 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -53.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -618.942534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.942534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.942534 (E_RNA) where: Base-Base interactions energy: -414.669 where: short stacking energy: -185.434 Base-Backbone interact. energy: -0.496 local terms energy: -203.776765 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -609.636785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.636785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.636785 (E_RNA) where: Base-Base interactions energy: -407.449 where: short stacking energy: -178.654 Base-Backbone interact. energy: -1.463 local terms energy: -200.723995 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -504.534009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.534009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.534009 (E_RNA) where: Base-Base interactions energy: -338.736 where: short stacking energy: -152.074 Base-Backbone interact. energy: -0.549 local terms energy: -165.249087 where: bonds (distance) C4'-P energy: -37.388 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -518.743494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.743494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.743494 (E_RNA) where: Base-Base interactions energy: -349.831 where: short stacking energy: -142.613 Base-Backbone interact. energy: 0.545 local terms energy: -169.457207 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -27.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -377.500633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.500633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.500633 (E_RNA) where: Base-Base interactions energy: -227.680 where: short stacking energy: -110.681 Base-Backbone interact. energy: 1.309 local terms energy: -151.129087 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -37.534 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -271.674577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.674577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.674577 (E_RNA) where: Base-Base interactions energy: -141.920 where: short stacking energy: -74.573 Base-Backbone interact. energy: -0.529 local terms energy: -129.224943 where: bonds (distance) C4'-P energy: -36.285 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -8.009 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: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -202.941631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.941631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.941631 (E_RNA) where: Base-Base interactions energy: -71.142 where: short stacking energy: -62.591 Base-Backbone interact. energy: 0.091 local terms energy: -131.890987 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -5.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -735.399983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.399983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.399983 (E_RNA) where: Base-Base interactions energy: -505.292 where: short stacking energy: -217.166 Base-Backbone interact. energy: -0.645 local terms energy: -229.462586 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -63.450 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: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -662.330668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.330668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.330668 (E_RNA) where: Base-Base interactions energy: -455.258 where: short stacking energy: -206.332 Base-Backbone interact. energy: -0.291 local terms energy: -206.781852 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -632.976395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.976395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.976395 (E_RNA) where: Base-Base interactions energy: -431.075 where: short stacking energy: -197.979 Base-Backbone interact. energy: -0.258 local terms energy: -201.642969 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -53.380 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: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -621.002021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.002021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.002021 (E_RNA) where: Base-Base interactions energy: -411.321 where: short stacking energy: -193.684 Base-Backbone interact. energy: -0.358 local terms energy: -209.322801 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -54.257 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: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -584.307761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.307761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.307761 (E_RNA) where: Base-Base interactions energy: -398.615 where: short stacking energy: -166.114 Base-Backbone interact. energy: -1.330 local terms energy: -184.362338 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -486.075157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.075157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.075157 (E_RNA) where: Base-Base interactions energy: -308.863 where: short stacking energy: -141.563 Base-Backbone interact. energy: -0.986 local terms energy: -176.225675 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -37.214 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -35.693 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: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -522.747632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.747632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.747632 (E_RNA) where: Base-Base interactions energy: -344.149 where: short stacking energy: -152.571 Base-Backbone interact. energy: -0.740 local terms energy: -177.858629 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -362.186325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.186325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.186325 (E_RNA) where: Base-Base interactions energy: -215.085 where: short stacking energy: -94.897 Base-Backbone interact. energy: 3.103 local terms energy: -150.204564 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -13.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -261.009636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.009636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.009636 (E_RNA) where: Base-Base interactions energy: -147.545 where: short stacking energy: -70.380 Base-Backbone interact. energy: -1.175 local terms energy: -112.289988 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -6.222 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: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -183.929029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.929029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.929029 (E_RNA) where: Base-Base interactions energy: -57.705 where: short stacking energy: -57.072 Base-Backbone interact. energy: -1.570 local terms energy: -124.654125 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -5.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -731.578522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.578522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.578522 (E_RNA) where: Base-Base interactions energy: -511.600 where: short stacking energy: -219.342 Base-Backbone interact. energy: -2.352 local terms energy: -217.626773 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -62.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -667.416287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.416287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.416287 (E_RNA) where: Base-Base interactions energy: -460.317 where: short stacking energy: -185.285 Base-Backbone interact. energy: 2.048 local terms energy: -209.147669 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -622.578160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.578160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.578160 (E_RNA) where: Base-Base interactions energy: -416.463 where: short stacking energy: -186.646 Base-Backbone interact. energy: -1.169 local terms energy: -204.945782 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -54.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -615.243261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.243261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.243261 (E_RNA) where: Base-Base interactions energy: -394.718 where: short stacking energy: -188.713 Base-Backbone interact. energy: -0.762 local terms energy: -219.763509 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -54.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -593.437316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.437316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.437316 (E_RNA) where: Base-Base interactions energy: -414.188 where: short stacking energy: -181.517 Base-Backbone interact. energy: -0.319 local terms energy: -178.930411 where: bonds (distance) C4'-P energy: -43.085 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -8.764 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -492.314539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.314539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.314539 (E_RNA) where: Base-Base interactions energy: -332.226 where: short stacking energy: -138.729 Base-Backbone interact. energy: -0.368 local terms energy: -159.720799 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -23.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -488.799442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.799442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.799442 (E_RNA) where: Base-Base interactions energy: -311.308 where: short stacking energy: -157.603 Base-Backbone interact. energy: -0.946 local terms energy: -176.545254 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -38.989 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: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -369.746922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.746922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.746922 (E_RNA) where: Base-Base interactions energy: -224.120 where: short stacking energy: -104.110 Base-Backbone interact. energy: -0.456 local terms energy: -145.170632 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -13.310 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: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -290.632877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.632877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.632877 (E_RNA) where: Base-Base interactions energy: -160.802 where: short stacking energy: -97.511 Base-Backbone interact. energy: 3.078 local terms energy: -132.909247 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -17.542 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: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -194.317556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.317556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.317556 (E_RNA) where: Base-Base interactions energy: -68.579 where: short stacking energy: -66.584 Base-Backbone interact. energy: 0.440 local terms energy: -126.178037 where: bonds (distance) C4'-P energy: -35.691 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -3.578 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: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -732.269559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.269559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.269559 (E_RNA) where: Base-Base interactions energy: -504.950 where: short stacking energy: -215.566 Base-Backbone interact. energy: -0.824 local terms energy: -226.495519 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -64.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -685.387364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.387364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.387364 (E_RNA) where: Base-Base interactions energy: -480.936 where: short stacking energy: -188.890 Base-Backbone interact. energy: -1.797 local terms energy: -202.654802 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -641.801675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.801675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.801675 (E_RNA) where: Base-Base interactions energy: -438.302 where: short stacking energy: -186.679 Base-Backbone interact. energy: -0.246 local terms energy: -203.253492 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -38.496 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -617.983365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.983365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.983365 (E_RNA) where: Base-Base interactions energy: -415.580 where: short stacking energy: -196.807 Base-Backbone interact. energy: -0.169 local terms energy: -202.234716 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -51.515 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: 330 Temperature: 1.100000 Total energy: -602.041382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.041382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.041382 (E_RNA) where: Base-Base interactions energy: -405.100 where: short stacking energy: -182.232 Base-Backbone interact. energy: -0.539 local terms energy: -196.401813 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -47.347 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: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -502.512111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.512111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.512111 (E_RNA) where: Base-Base interactions energy: -337.670 where: short stacking energy: -138.582 Base-Backbone interact. energy: -0.942 local terms energy: -163.899305 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -26.924 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: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -469.148224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.148224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.148224 (E_RNA) where: Base-Base interactions energy: -297.346 where: short stacking energy: -139.712 Base-Backbone interact. energy: -1.418 local terms energy: -170.384912 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -25.706 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: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -350.131087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.131087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.131087 (E_RNA) where: Base-Base interactions energy: -208.690 where: short stacking energy: -107.042 Base-Backbone interact. energy: 2.535 local terms energy: -143.975876 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -21.085 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: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -264.091510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.091510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.091510 (E_RNA) where: Base-Base interactions energy: -136.705 where: short stacking energy: -84.470 Base-Backbone interact. energy: -1.115 local terms energy: -126.271488 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -37.066 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -1.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -217.599943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.599943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.599943 (E_RNA) where: Base-Base interactions energy: -118.958 where: short stacking energy: -58.007 Base-Backbone interact. energy: -0.476 local terms energy: -98.165515 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -5.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -727.476747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.476747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.476747 (E_RNA) where: Base-Base interactions energy: -504.877 where: short stacking energy: -209.076 Base-Backbone interact. energy: -0.411 local terms energy: -222.189394 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -65.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -692.202083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.202083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.202083 (E_RNA) where: Base-Base interactions energy: -496.732 where: short stacking energy: -200.960 Base-Backbone interact. energy: -1.161 local terms energy: -194.308887 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -639.266359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.266359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.266359 (E_RNA) where: Base-Base interactions energy: -444.779 where: short stacking energy: -198.601 Base-Backbone interact. energy: -0.212 local terms energy: -194.276317 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -57.351 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: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -603.760143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.760143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.760143 (E_RNA) where: Base-Base interactions energy: -415.222 where: short stacking energy: -180.346 Base-Backbone interact. energy: 0.057 local terms energy: -188.595770 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -51.240 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: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -600.173973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.173973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.173973 (E_RNA) where: Base-Base interactions energy: -403.474 where: short stacking energy: -174.141 Base-Backbone interact. energy: -0.241 local terms energy: -196.459228 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -521.879944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.879944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.879944 (E_RNA) where: Base-Base interactions energy: -340.558 where: short stacking energy: -158.875 Base-Backbone interact. energy: 1.175 local terms energy: -182.496874 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -37.121 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -482.229810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.229810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.229810 (E_RNA) where: Base-Base interactions energy: -314.660 where: short stacking energy: -143.884 Base-Backbone interact. energy: -0.823 local terms energy: -166.747349 where: bonds (distance) C4'-P energy: -35.508 bonds (distance) P-C4' energy: -41.354 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -392.464607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.464607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.464607 (E_RNA) where: Base-Base interactions energy: -246.254 where: short stacking energy: -119.652 Base-Backbone interact. energy: -0.489 local terms energy: -145.721784 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -38.543 flat angles P-C4'-P energy: -18.822 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: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -266.378535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.378535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.378535 (E_RNA) where: Base-Base interactions energy: -149.094 where: short stacking energy: -75.970 Base-Backbone interact. energy: 0.011 local terms energy: -117.295013 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -21.956 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: 331 Temperature: 1.350000 Total energy: -184.952070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.952070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.952070 (E_RNA) where: Base-Base interactions energy: -59.889 where: short stacking energy: -46.962 Base-Backbone interact. energy: -0.949 local terms energy: -124.114048 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: 2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -713.825400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.825400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.825400 (E_RNA) where: Base-Base interactions energy: -495.488 where: short stacking energy: -204.908 Base-Backbone interact. energy: 2.276 local terms energy: -220.613221 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -47.342 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -54.438 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: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -715.336118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.336118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.336118 (E_RNA) where: Base-Base interactions energy: -497.468 where: short stacking energy: -215.781 Base-Backbone interact. energy: -0.167 local terms energy: -217.700824 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -63.089 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: 332 Temperature: 1.000000 Total energy: -635.343506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.343506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.343506 (E_RNA) where: Base-Base interactions energy: -430.012 where: short stacking energy: -189.959 Base-Backbone interact. energy: -0.377 local terms energy: -204.953644 where: bonds (distance) C4'-P energy: -36.912 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -51.711 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: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -592.439557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.439557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.439557 (E_RNA) where: Base-Base interactions energy: -404.072 where: short stacking energy: -184.260 Base-Backbone interact. energy: -1.307 local terms energy: -187.060040 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -49.606 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: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -549.737790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.737790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.737790 (E_RNA) where: Base-Base interactions energy: -369.145 where: short stacking energy: -171.861 Base-Backbone interact. energy: -0.960 local terms energy: -179.632066 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -35.449 flat angles C4'-P-C4' energy: -38.693 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -46.891 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: 332 Temperature: 1.150000 Total energy: -529.423027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.423027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.423027 (E_RNA) where: Base-Base interactions energy: -351.639 where: short stacking energy: -163.364 Base-Backbone interact. energy: -1.025 local terms energy: -176.758571 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -464.856696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.856696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.856696 (E_RNA) where: Base-Base interactions energy: -295.335 where: short stacking energy: -115.675 Base-Backbone interact. energy: 0.043 local terms energy: -169.564025 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -35.593 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -384.249180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.249180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.249180 (E_RNA) where: Base-Base interactions energy: -240.361 where: short stacking energy: -98.581 Base-Backbone interact. energy: -0.478 local terms energy: -143.410095 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -17.926 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: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -296.645817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.645817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.645817 (E_RNA) where: Base-Base interactions energy: -155.008 where: short stacking energy: -94.581 Base-Backbone interact. energy: -0.844 local terms energy: -140.793717 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -36.615 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -13.983 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: 332 Temperature: 1.350000 Total energy: -185.005327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.005327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.005327 (E_RNA) where: Base-Base interactions energy: -66.772 where: short stacking energy: -56.109 Base-Backbone interact. energy: -1.360 local terms energy: -116.873444 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: 3.910 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: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -701.340597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.340597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.340597 (E_RNA) where: Base-Base interactions energy: -489.052 where: short stacking energy: -201.298 Base-Backbone interact. energy: -0.071 local terms energy: -212.217987 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -55.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -705.369081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.369081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.369081 (E_RNA) where: Base-Base interactions energy: -500.566 where: short stacking energy: -213.642 Base-Backbone interact. energy: -0.900 local terms energy: -203.903462 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -64.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -651.981121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.981121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.981121 (E_RNA) where: Base-Base interactions energy: -449.918 where: short stacking energy: -184.405 Base-Backbone interact. energy: -0.799 local terms energy: -201.264264 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -53.621 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: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -594.180982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.180982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.180982 (E_RNA) where: Base-Base interactions energy: -396.768 where: short stacking energy: -180.152 Base-Backbone interact. energy: -0.396 local terms energy: -197.016900 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -44.084 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: 333 Temperature: 1.100000 Total energy: -562.030771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.030771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.030771 (E_RNA) where: Base-Base interactions energy: -368.775 where: short stacking energy: -160.634 Base-Backbone interact. energy: -0.010 local terms energy: -193.245344 where: bonds (distance) C4'-P energy: -38.997 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -37.054 flat angles P-C4'-P energy: -33.003 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -502.983118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.983118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.983118 (E_RNA) where: Base-Base interactions energy: -333.924 where: short stacking energy: -150.126 Base-Backbone interact. energy: -1.149 local terms energy: -167.910073 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -38.035 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -483.066296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.066296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.066296 (E_RNA) where: Base-Base interactions energy: -327.481 where: short stacking energy: -146.355 Base-Backbone interact. energy: -2.025 local terms energy: -153.560733 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -25.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -406.211114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.211114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.211114 (E_RNA) where: Base-Base interactions energy: -246.368 where: short stacking energy: -116.311 Base-Backbone interact. energy: 0.391 local terms energy: -160.234313 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -20.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -290.454880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.454880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.454880 (E_RNA) where: Base-Base interactions energy: -154.791 where: short stacking energy: -95.925 Base-Backbone interact. energy: 1.463 local terms energy: -137.126281 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -7.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -196.060263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.060263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.060263 (E_RNA) where: Base-Base interactions energy: -79.262 where: short stacking energy: -74.078 Base-Backbone interact. energy: 1.399 local terms energy: -118.197576 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -11.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -708.122957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.122957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.122957 (E_RNA) where: Base-Base interactions energy: -475.098 where: short stacking energy: -211.636 Base-Backbone interact. energy: -0.775 local terms energy: -232.249896 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -43.967 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -59.582 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: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -679.779813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.779813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.779813 (E_RNA) where: Base-Base interactions energy: -463.526 where: short stacking energy: -201.325 Base-Backbone interact. energy: -1.085 local terms energy: -215.168064 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -50.715 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -50.873 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: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -637.951887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.951887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.951887 (E_RNA) where: Base-Base interactions energy: -426.829 where: short stacking energy: -197.296 Base-Backbone interact. energy: -0.065 local terms energy: -211.058019 where: bonds (distance) C4'-P energy: -34.233 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -58.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -586.100393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.100393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.100393 (E_RNA) where: Base-Base interactions energy: -408.022 where: short stacking energy: -178.617 Base-Backbone interact. energy: -0.926 local terms energy: -177.152465 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -576.808432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.808432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.808432 (E_RNA) where: Base-Base interactions energy: -383.413 where: short stacking energy: -179.046 Base-Backbone interact. energy: -0.034 local terms energy: -193.361466 where: bonds (distance) C4'-P energy: -30.753 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -48.861 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: 334 Temperature: 1.150000 Total energy: -482.496948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.496948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.496948 (E_RNA) where: Base-Base interactions energy: -332.224 where: short stacking energy: -136.386 Base-Backbone interact. energy: 1.115 local terms energy: -151.387037 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -490.257527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.257527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.257527 (E_RNA) where: Base-Base interactions energy: -307.055 where: short stacking energy: -143.322 Base-Backbone interact. energy: 1.581 local terms energy: -184.783336 where: bonds (distance) C4'-P energy: -33.236 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -376.762082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.762082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.762082 (E_RNA) where: Base-Base interactions energy: -237.725 where: short stacking energy: -102.752 Base-Backbone interact. energy: 0.325 local terms energy: -139.362313 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -33.962 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -17.262 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: 334 Temperature: 1.300000 Total energy: -295.589614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.589614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.589614 (E_RNA) where: Base-Base interactions energy: -153.850 where: short stacking energy: -84.615 Base-Backbone interact. energy: 0.582 local terms energy: -142.321495 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -7.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -211.929643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.929643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.929643 (E_RNA) where: Base-Base interactions energy: -83.770 where: short stacking energy: -55.889 Base-Backbone interact. energy: -0.076 local terms energy: -128.084129 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -724.368751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.368751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.368751 (E_RNA) where: Base-Base interactions energy: -500.737 where: short stacking energy: -214.897 Base-Backbone interact. energy: -0.546 local terms energy: -223.084933 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -61.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -694.146514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.146514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.146514 (E_RNA) where: Base-Base interactions energy: -468.298 where: short stacking energy: -204.441 Base-Backbone interact. energy: -0.904 local terms energy: -224.944042 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -55.989 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: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -655.395234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.395234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.395234 (E_RNA) where: Base-Base interactions energy: -459.106 where: short stacking energy: -197.446 Base-Backbone interact. energy: -0.598 local terms energy: -195.690679 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -55.065 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: 335 Temperature: 1.050000 Total energy: -596.525086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.525086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.525086 (E_RNA) where: Base-Base interactions energy: -408.688 where: short stacking energy: -181.692 Base-Backbone interact. energy: -0.378 local terms energy: -187.459091 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -574.493742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.493742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.493742 (E_RNA) where: Base-Base interactions energy: -389.109 where: short stacking energy: -172.524 Base-Backbone interact. energy: -0.168 local terms energy: -185.216609 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -38.815 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: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -489.976227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.976227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.976227 (E_RNA) where: Base-Base interactions energy: -335.666 where: short stacking energy: -140.453 Base-Backbone interact. energy: -0.431 local terms energy: -153.879311 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -32.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -462.970886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.970886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.970886 (E_RNA) where: Base-Base interactions energy: -303.506 where: short stacking energy: -121.119 Base-Backbone interact. energy: 0.055 local terms energy: -159.519277 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -22.951 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: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -411.252593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.252593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.252593 (E_RNA) where: Base-Base interactions energy: -266.325 where: short stacking energy: -122.965 Base-Backbone interact. energy: 0.604 local terms energy: -145.531027 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -17.816 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: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -274.359684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.359684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.359684 (E_RNA) where: Base-Base interactions energy: -152.282 where: short stacking energy: -84.323 Base-Backbone interact. energy: -0.163 local terms energy: -121.914100 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -6.779 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: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -210.045448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.045448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.045448 (E_RNA) where: Base-Base interactions energy: -100.127 where: short stacking energy: -72.040 Base-Backbone interact. energy: -0.871 local terms energy: -109.047150 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -5.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -713.587291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.587291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.587291 (E_RNA) where: Base-Base interactions energy: -487.055 where: short stacking energy: -214.253 Base-Backbone interact. energy: -1.410 local terms energy: -225.122350 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -69.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -683.815703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.815703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.815703 (E_RNA) where: Base-Base interactions energy: -465.326 where: short stacking energy: -196.973 Base-Backbone interact. energy: -0.156 local terms energy: -218.334499 where: bonds (distance) C4'-P energy: -41.073 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -54.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -625.019429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.019429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.019429 (E_RNA) where: Base-Base interactions energy: -430.314 where: short stacking energy: -196.543 Base-Backbone interact. energy: -0.908 local terms energy: -193.797415 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -645.604618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.604618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.604618 (E_RNA) where: Base-Base interactions energy: -443.801 where: short stacking energy: -188.060 Base-Backbone interact. energy: -1.292 local terms energy: -200.512024 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -53.355 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: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -565.537418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.537418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.537418 (E_RNA) where: Base-Base interactions energy: -386.101 where: short stacking energy: -163.341 Base-Backbone interact. energy: -1.715 local terms energy: -177.721249 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -39.684 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: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -486.394657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.394657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.394657 (E_RNA) where: Base-Base interactions energy: -320.907 where: short stacking energy: -159.579 Base-Backbone interact. energy: -0.872 local terms energy: -164.616042 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -20.830 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: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -420.341365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.341365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.341365 (E_RNA) where: Base-Base interactions energy: -273.928 where: short stacking energy: -111.638 Base-Backbone interact. energy: -0.764 local terms energy: -145.649011 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -11.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -461.428010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.428010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.428010 (E_RNA) where: Base-Base interactions energy: -313.638 where: short stacking energy: -138.224 Base-Backbone interact. energy: -1.802 local terms energy: -145.987602 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -21.642 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: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -196.118547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.118547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.118547 (E_RNA) where: Base-Base interactions energy: -83.122 where: short stacking energy: -49.758 Base-Backbone interact. energy: -0.933 local terms energy: -112.063170 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: 7.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -243.133470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.133470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.133470 (E_RNA) where: Base-Base interactions energy: -127.989 where: short stacking energy: -79.049 Base-Backbone interact. energy: -0.877 local terms energy: -114.267960 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: 3.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -728.104110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.104110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.104110 (E_RNA) where: Base-Base interactions energy: -488.007 where: short stacking energy: -216.568 Base-Backbone interact. energy: -3.897 local terms energy: -236.200751 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -66.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -677.185983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.185983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.185983 (E_RNA) where: Base-Base interactions energy: -474.634 where: short stacking energy: -208.499 Base-Backbone interact. energy: -0.340 local terms energy: -202.212700 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -39.795 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -55.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -616.531741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.531741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.531741 (E_RNA) where: Base-Base interactions energy: -405.484 where: short stacking energy: -193.646 Base-Backbone interact. energy: -0.382 local terms energy: -210.664806 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -630.318864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.318864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.318864 (E_RNA) where: Base-Base interactions energy: -416.561 where: short stacking energy: -183.824 Base-Backbone interact. energy: -0.824 local terms energy: -212.934643 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -33.376 tors. eta vs tors. theta energy: -56.484 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: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -545.182306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.182306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.182306 (E_RNA) where: Base-Base interactions energy: -365.097 where: short stacking energy: -177.315 Base-Backbone interact. energy: -1.192 local terms energy: -178.894116 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -43.395 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -512.002607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.002607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.002607 (E_RNA) where: Base-Base interactions energy: -340.040 where: short stacking energy: -149.480 Base-Backbone interact. energy: -0.510 local terms energy: -171.452639 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -42.527 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: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -410.536454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.536454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.536454 (E_RNA) where: Base-Base interactions energy: -264.072 where: short stacking energy: -123.128 Base-Backbone interact. energy: -1.287 local terms energy: -145.177986 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -35.823 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -20.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -477.121527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.121527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.121527 (E_RNA) where: Base-Base interactions energy: -330.658 where: short stacking energy: -128.835 Base-Backbone interact. energy: 1.155 local terms energy: -147.619244 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -196.337048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.337048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.337048 (E_RNA) where: Base-Base interactions energy: -90.216 where: short stacking energy: -54.237 Base-Backbone interact. energy: 0.068 local terms energy: -106.189037 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: 10.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -186.703624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.703624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.703624 (E_RNA) where: Base-Base interactions energy: -85.079 where: short stacking energy: -53.059 Base-Backbone interact. energy: 2.906 local terms energy: -104.531392 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -4.494 tors. eta vs tors. theta energy: 3.549 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: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -731.225835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.225835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.225835 (E_RNA) where: Base-Base interactions energy: -502.704 where: short stacking energy: -220.648 Base-Backbone interact. energy: -0.882 local terms energy: -227.639921 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -64.711 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: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -673.120761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.120761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.120761 (E_RNA) where: Base-Base interactions energy: -468.623 where: short stacking energy: -193.585 Base-Backbone interact. energy: -0.815 local terms energy: -203.682744 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -53.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -636.192807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.192807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.192807 (E_RNA) where: Base-Base interactions energy: -435.575 where: short stacking energy: -195.169 Base-Backbone interact. energy: -0.576 local terms energy: -200.042528 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -54.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -639.231678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.231678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.231678 (E_RNA) where: Base-Base interactions energy: -425.191 where: short stacking energy: -194.196 Base-Backbone interact. energy: -0.738 local terms energy: -213.302939 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -46.928 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -52.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -533.606874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.606874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.606874 (E_RNA) where: Base-Base interactions energy: -349.223 where: short stacking energy: -156.344 Base-Backbone interact. energy: -0.422 local terms energy: -183.961970 where: bonds (distance) C4'-P energy: -36.367 bonds (distance) P-C4' energy: -34.991 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -36.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -518.468370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.468370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.468370 (E_RNA) where: Base-Base interactions energy: -318.392 where: short stacking energy: -156.549 Base-Backbone interact. energy: -0.205 local terms energy: -199.872164 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -44.091 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: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -495.476089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.476089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.476089 (E_RNA) where: Base-Base interactions energy: -337.126 where: short stacking energy: -131.629 Base-Backbone interact. energy: -1.301 local terms energy: -157.049332 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -40.704 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -33.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -398.478344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.478344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.478344 (E_RNA) where: Base-Base interactions energy: -252.076 where: short stacking energy: -117.426 Base-Backbone interact. energy: -1.039 local terms energy: -145.363141 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -18.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -258.038501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.038501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.038501 (E_RNA) where: Base-Base interactions energy: -116.100 where: short stacking energy: -64.982 Base-Backbone interact. energy: 0.249 local terms energy: -142.186911 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -8.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -187.872145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.872145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.872145 (E_RNA) where: Base-Base interactions energy: -85.124 where: short stacking energy: -57.155 Base-Backbone interact. energy: 0.798 local terms energy: -103.546122 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: 7.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -733.699783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.699783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.699783 (E_RNA) where: Base-Base interactions energy: -507.760 where: short stacking energy: -226.944 Base-Backbone interact. energy: -0.510 local terms energy: -225.429873 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -39.803 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -65.316 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: 339 Temperature: 0.950000 Total energy: -642.711982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.711982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.711982 (E_RNA) where: Base-Base interactions energy: -425.311 where: short stacking energy: -195.366 Base-Backbone interact. energy: -0.791 local terms energy: -216.610617 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -52.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -675.131249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.131249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.131249 (E_RNA) where: Base-Base interactions energy: -466.720 where: short stacking energy: -201.642 Base-Backbone interact. energy: -0.773 local terms energy: -207.638181 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -56.691 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: 339 Temperature: 1.050000 Total energy: -638.663556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.663556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.663556 (E_RNA) where: Base-Base interactions energy: -426.487 where: short stacking energy: -198.718 Base-Backbone interact. energy: -0.730 local terms energy: -211.446334 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -45.643 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -65.555 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: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -541.003116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.003116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.003116 (E_RNA) where: Base-Base interactions energy: -354.298 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.757 local terms energy: -185.947924 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -538.949426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.949426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.949426 (E_RNA) where: Base-Base interactions energy: -358.612 where: short stacking energy: -157.988 Base-Backbone interact. energy: 0.656 local terms energy: -180.994260 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -36.881 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: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -509.129546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.129546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.129546 (E_RNA) where: Base-Base interactions energy: -331.511 where: short stacking energy: -159.699 Base-Backbone interact. energy: -0.458 local terms energy: -177.160805 where: bonds (distance) C4'-P energy: -37.121 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -389.461684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.461684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.461684 (E_RNA) where: Base-Base interactions energy: -252.158 where: short stacking energy: -121.077 Base-Backbone interact. energy: 0.115 local terms energy: -137.418674 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -18.060 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: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -274.005998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.005998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.005998 (E_RNA) where: Base-Base interactions energy: -151.708 where: short stacking energy: -83.610 Base-Backbone interact. energy: -1.304 local terms energy: -120.994493 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -7.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -177.166299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.166299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.166299 (E_RNA) where: Base-Base interactions energy: -59.322 where: short stacking energy: -44.599 Base-Backbone interact. energy: -0.493 local terms energy: -117.350809 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -1.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -727.850607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.850607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.850607 (E_RNA) where: Base-Base interactions energy: -507.554 where: short stacking energy: -222.901 Base-Backbone interact. energy: -2.211 local terms energy: -218.084983 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -35.189 tors. eta vs tors. theta energy: -69.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -645.177724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.177724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.177724 (E_RNA) where: Base-Base interactions energy: -431.065 where: short stacking energy: -188.240 Base-Backbone interact. energy: -0.705 local terms energy: -213.408151 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -47.997 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: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -662.424437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.424437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.424437 (E_RNA) where: Base-Base interactions energy: -449.789 where: short stacking energy: -210.230 Base-Backbone interact. energy: -0.228 local terms energy: -212.407976 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -62.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -649.151715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.151715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.151715 (E_RNA) where: Base-Base interactions energy: -450.664 where: short stacking energy: -189.980 Base-Backbone interact. energy: -0.160 local terms energy: -198.327372 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -601.443331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.443331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.443331 (E_RNA) where: Base-Base interactions energy: -429.430 where: short stacking energy: -175.824 Base-Backbone interact. energy: 0.740 local terms energy: -172.753458 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -525.004979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.004979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.004979 (E_RNA) where: Base-Base interactions energy: -359.903 where: short stacking energy: -158.112 Base-Backbone interact. energy: 3.344 local terms energy: -168.445652 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -34.158 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -489.477102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.477102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.477102 (E_RNA) where: Base-Base interactions energy: -301.497 where: short stacking energy: -133.350 Base-Backbone interact. energy: -1.130 local terms energy: -186.850259 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -397.126782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.126782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.126782 (E_RNA) where: Base-Base interactions energy: -261.582 where: short stacking energy: -116.447 Base-Backbone interact. energy: 4.836 local terms energy: -140.381061 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -271.219728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.219728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.219728 (E_RNA) where: Base-Base interactions energy: -139.857 where: short stacking energy: -76.103 Base-Backbone interact. energy: 0.811 local terms energy: -132.173425 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -37.243 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -9.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -210.497454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.497454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.497454 (E_RNA) where: Base-Base interactions energy: -91.382 where: short stacking energy: -46.843 Base-Backbone interact. energy: 3.736 local terms energy: -122.851439 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: 8.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -724.695578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.695578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.695578 (E_RNA) where: Base-Base interactions energy: -503.910 where: short stacking energy: -215.051 Base-Backbone interact. energy: -0.638 local terms energy: -220.147787 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -49.666 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -67.046 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: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -650.955694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.955694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.955694 (E_RNA) where: Base-Base interactions energy: -445.842 where: short stacking energy: -184.522 Base-Backbone interact. energy: -1.423 local terms energy: -203.690468 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -656.202176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.202176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.202176 (E_RNA) where: Base-Base interactions energy: -441.238 where: short stacking energy: -193.013 Base-Backbone interact. energy: -0.234 local terms energy: -214.730888 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -60.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -646.383035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.383035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.383035 (E_RNA) where: Base-Base interactions energy: -443.586 where: short stacking energy: -195.907 Base-Backbone interact. energy: -0.106 local terms energy: -202.691619 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -40.104 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -49.470 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: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -599.203440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.203440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.203440 (E_RNA) where: Base-Base interactions energy: -406.871 where: short stacking energy: -184.527 Base-Backbone interact. energy: -1.183 local terms energy: -191.149645 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -545.179546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.179546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.179546 (E_RNA) where: Base-Base interactions energy: -358.956 where: short stacking energy: -168.864 Base-Backbone interact. energy: -1.590 local terms energy: -184.633339 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -459.776329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.776329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.776329 (E_RNA) where: Base-Base interactions energy: -309.300 where: short stacking energy: -152.246 Base-Backbone interact. energy: -0.061 local terms energy: -150.415773 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -37.711 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -382.028242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.028242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.028242 (E_RNA) where: Base-Base interactions energy: -229.080 where: short stacking energy: -111.427 Base-Backbone interact. energy: 0.346 local terms energy: -153.294207 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -21.678 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: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -281.414271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.414271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.414271 (E_RNA) where: Base-Base interactions energy: -170.311 where: short stacking energy: -104.234 Base-Backbone interact. energy: -0.517 local terms energy: -110.585765 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -35.400 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -10.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -204.312881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.312881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.312881 (E_RNA) where: Base-Base interactions energy: -100.140 where: short stacking energy: -66.989 Base-Backbone interact. energy: -0.841 local terms energy: -103.332362 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -6.251 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: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -672.690822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.690822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.690822 (E_RNA) where: Base-Base interactions energy: -455.886 where: short stacking energy: -211.064 Base-Backbone interact. energy: -0.005 local terms energy: -216.800573 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -60.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -709.498905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.498905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.498905 (E_RNA) where: Base-Base interactions energy: -470.180 where: short stacking energy: -213.628 Base-Backbone interact. energy: 0.395 local terms energy: -239.714032 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -69.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -653.283123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.283123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.283123 (E_RNA) where: Base-Base interactions energy: -453.564 where: short stacking energy: -194.456 Base-Backbone interact. energy: -0.068 local terms energy: -199.650971 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -55.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -636.886046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.886046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.886046 (E_RNA) where: Base-Base interactions energy: -431.206 where: short stacking energy: -197.288 Base-Backbone interact. energy: -1.147 local terms energy: -204.533337 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -550.549503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.549503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.549503 (E_RNA) where: Base-Base interactions energy: -363.500 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.618 local terms energy: -186.431695 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -38.675 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -564.949777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.949777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.949777 (E_RNA) where: Base-Base interactions energy: -383.358 where: short stacking energy: -153.699 Base-Backbone interact. energy: -2.022 local terms energy: -179.569104 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -435.110789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.110789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.110789 (E_RNA) where: Base-Base interactions energy: -266.718 where: short stacking energy: -125.841 Base-Backbone interact. energy: -0.573 local terms energy: -167.820044 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -38.064 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -379.510414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.510414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.510414 (E_RNA) where: Base-Base interactions energy: -246.963 where: short stacking energy: -106.352 Base-Backbone interact. energy: -2.174 local terms energy: -130.373362 where: bonds (distance) C4'-P energy: -36.177 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -7.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -219.072962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.072962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.072962 (E_RNA) where: Base-Base interactions energy: -88.810 where: short stacking energy: -57.212 Base-Backbone interact. energy: -0.317 local terms energy: -129.946047 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -38.414 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: 0.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -217.854864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.854864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.854864 (E_RNA) where: Base-Base interactions energy: -85.812 where: short stacking energy: -76.247 Base-Backbone interact. energy: 0.220 local terms energy: -132.262663 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -39.587 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -13.616 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: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -673.253318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.253318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.253318 (E_RNA) where: Base-Base interactions energy: -460.430 where: short stacking energy: -203.069 Base-Backbone interact. energy: -0.216 local terms energy: -212.607990 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -51.773 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: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -712.131651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.131651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.131651 (E_RNA) where: Base-Base interactions energy: -486.954 where: short stacking energy: -222.468 Base-Backbone interact. energy: -0.917 local terms energy: -224.260523 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -69.202 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: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -658.737542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.737542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.737542 (E_RNA) where: Base-Base interactions energy: -460.987 where: short stacking energy: -177.712 Base-Backbone interact. energy: -1.102 local terms energy: -196.648086 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -647.276916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.276916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.276916 (E_RNA) where: Base-Base interactions energy: -441.533 where: short stacking energy: -200.322 Base-Backbone interact. energy: -0.817 local terms energy: -204.926124 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -35.448 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -55.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -570.474274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.474274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.474274 (E_RNA) where: Base-Base interactions energy: -378.584 where: short stacking energy: -182.485 Base-Backbone interact. energy: 0.135 local terms energy: -192.025555 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -48.236 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -599.210206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.210206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.210206 (E_RNA) where: Base-Base interactions energy: -431.693 where: short stacking energy: -164.354 Base-Backbone interact. energy: 0.201 local terms energy: -167.718098 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -28.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -488.769201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.769201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.769201 (E_RNA) where: Base-Base interactions energy: -307.002 where: short stacking energy: -152.893 Base-Backbone interact. energy: -0.373 local terms energy: -181.393648 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -36.040 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -366.549988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.549988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.549988 (E_RNA) where: Base-Base interactions energy: -235.654 where: short stacking energy: -91.723 Base-Backbone interact. energy: -1.316 local terms energy: -129.580100 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -7.744 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: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -191.935311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.935311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.935311 (E_RNA) where: Base-Base interactions energy: -73.542 where: short stacking energy: -63.462 Base-Backbone interact. energy: -0.587 local terms energy: -117.805897 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -31.297 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -13.080 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: 343 Temperature: 1.350000 Total energy: -179.169559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.169559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.169559 (E_RNA) where: Base-Base interactions energy: -67.594 where: short stacking energy: -46.664 Base-Backbone interact. energy: -1.462 local terms energy: -110.113690 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: 16.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -704.758359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.758359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.758359 (E_RNA) where: Base-Base interactions energy: -471.004 where: short stacking energy: -210.217 Base-Backbone interact. energy: 0.728 local terms energy: -234.482643 where: bonds (distance) C4'-P energy: -41.090 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -50.030 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -64.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -662.780991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.780991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.780991 (E_RNA) where: Base-Base interactions energy: -444.340 where: short stacking energy: -178.249 Base-Backbone interact. energy: -1.457 local terms energy: -216.983232 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -53.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -665.361780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.361780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.361780 (E_RNA) where: Base-Base interactions energy: -447.590 where: short stacking energy: -203.311 Base-Backbone interact. energy: -0.244 local terms energy: -217.528099 where: bonds (distance) C4'-P energy: -37.107 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -60.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -662.634314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.634314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.634314 (E_RNA) where: Base-Base interactions energy: -455.775 where: short stacking energy: -194.905 Base-Backbone interact. energy: 2.478 local terms energy: -209.336600 where: bonds (distance) C4'-P energy: -39.344 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -52.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -586.115394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.115394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.115394 (E_RNA) where: Base-Base interactions energy: -402.996 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.447 local terms energy: -182.672939 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -35.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -556.482494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.482494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.482494 (E_RNA) where: Base-Base interactions energy: -377.999 where: short stacking energy: -174.928 Base-Backbone interact. energy: -1.356 local terms energy: -177.127530 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -46.165 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: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -453.306003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.306003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.306003 (E_RNA) where: Base-Base interactions energy: -272.951 where: short stacking energy: -133.295 Base-Backbone interact. energy: -1.631 local terms energy: -178.724246 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -37.315 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: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -360.550008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.550008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.550008 (E_RNA) where: Base-Base interactions energy: -219.554 where: short stacking energy: -92.056 Base-Backbone interact. energy: -1.445 local terms energy: -139.550706 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -10.226 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: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -225.887888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.887888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.887888 (E_RNA) where: Base-Base interactions energy: -103.986 where: short stacking energy: -62.966 Base-Backbone interact. energy: -1.066 local terms energy: -120.835983 where: bonds (distance) C4'-P energy: -31.793 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -4.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -174.683843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.683843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.683843 (E_RNA) where: Base-Base interactions energy: -47.937 where: short stacking energy: -41.498 Base-Backbone interact. energy: -1.985 local terms energy: -124.762395 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: 13.384 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: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -722.181646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.181646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.181646 (E_RNA) where: Base-Base interactions energy: -501.055 where: short stacking energy: -220.886 Base-Backbone interact. energy: -0.499 local terms energy: -220.627464 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -35.460 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -64.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -676.959666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.959666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.959666 (E_RNA) where: Base-Base interactions energy: -457.045 where: short stacking energy: -206.511 Base-Backbone interact. energy: -0.732 local terms energy: -219.183323 where: bonds (distance) C4'-P energy: -41.240 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -63.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -650.692377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.692377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.692377 (E_RNA) where: Base-Base interactions energy: -446.215 where: short stacking energy: -182.799 Base-Backbone interact. energy: -0.655 local terms energy: -203.822702 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -51.523 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: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -661.354201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.354201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.354201 (E_RNA) where: Base-Base interactions energy: -451.269 where: short stacking energy: -197.853 Base-Backbone interact. energy: -0.838 local terms energy: -209.247026 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -38.000 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -587.180900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.180900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.180900 (E_RNA) where: Base-Base interactions energy: -397.790 where: short stacking energy: -162.305 Base-Backbone interact. energy: -1.406 local terms energy: -187.985284 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -581.507159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.507159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.507159 (E_RNA) where: Base-Base interactions energy: -385.377 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.383 local terms energy: -195.747055 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -37.160 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -46.619 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: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -518.061471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.061471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.061471 (E_RNA) where: Base-Base interactions energy: -333.453 where: short stacking energy: -159.811 Base-Backbone interact. energy: -0.509 local terms energy: -184.099662 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -39.005 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: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -342.131605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.131605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.131605 (E_RNA) where: Base-Base interactions energy: -205.958 where: short stacking energy: -103.292 Base-Backbone interact. energy: -0.295 local terms energy: -135.878254 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -17.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -207.956277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.956277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.956277 (E_RNA) where: Base-Base interactions energy: -94.620 where: short stacking energy: -66.066 Base-Backbone interact. energy: 2.119 local terms energy: -115.455279 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -37.228 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: 2.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -184.305108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.305108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.305108 (E_RNA) where: Base-Base interactions energy: -68.398 where: short stacking energy: -61.662 Base-Backbone interact. energy: -0.423 local terms energy: -115.484602 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: 3.284 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: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -724.852898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.852898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.852898 (E_RNA) where: Base-Base interactions energy: -495.225 where: short stacking energy: -215.654 Base-Backbone interact. energy: -0.768 local terms energy: -228.859319 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -67.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -682.008611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.008611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.008611 (E_RNA) where: Base-Base interactions energy: -458.803 where: short stacking energy: -197.358 Base-Backbone interact. energy: 0.230 local terms energy: -223.435896 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -64.049 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: 346 Temperature: 1.000000 Total energy: -663.102449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.102449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.102449 (E_RNA) where: Base-Base interactions energy: -474.556 where: short stacking energy: -198.082 Base-Backbone interact. energy: 0.303 local terms energy: -188.849417 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -55.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -644.921854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.921854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.921854 (E_RNA) where: Base-Base interactions energy: -461.136 where: short stacking energy: -191.067 Base-Backbone interact. energy: 3.363 local terms energy: -187.149378 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -49.023 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: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -579.355419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.355419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.355419 (E_RNA) where: Base-Base interactions energy: -409.331 where: short stacking energy: -171.833 Base-Backbone interact. energy: -2.079 local terms energy: -167.945560 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -38.761 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: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -574.703184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.703184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.703184 (E_RNA) where: Base-Base interactions energy: -377.676 where: short stacking energy: -160.229 Base-Backbone interact. energy: -1.480 local terms energy: -195.547041 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -452.830255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.830255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.830255 (E_RNA) where: Base-Base interactions energy: -285.873 where: short stacking energy: -120.543 Base-Backbone interact. energy: -0.600 local terms energy: -166.357357 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -26.906 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: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -308.280302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.280302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.280302 (E_RNA) where: Base-Base interactions energy: -163.156 where: short stacking energy: -89.103 Base-Backbone interact. energy: 1.229 local terms energy: -146.353244 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -29.836 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: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -196.510875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.510875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.510875 (E_RNA) where: Base-Base interactions energy: -66.961 where: short stacking energy: -61.827 Base-Backbone interact. energy: -1.115 local terms energy: -128.435271 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -8.654 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: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -193.223214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.223214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.223214 (E_RNA) where: Base-Base interactions energy: -92.004 where: short stacking energy: -56.117 Base-Backbone interact. energy: -1.093 local terms energy: -100.126591 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -6.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -708.541419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.541419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.541419 (E_RNA) where: Base-Base interactions energy: -499.764 where: short stacking energy: -229.543 Base-Backbone interact. energy: -0.405 local terms energy: -208.372417 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -60.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -668.547289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.547289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.547289 (E_RNA) where: Base-Base interactions energy: -462.338 where: short stacking energy: -194.260 Base-Backbone interact. energy: -0.351 local terms energy: -205.857807 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -41.541 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -31.270 tors. eta vs tors. theta energy: -56.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -638.727146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.727146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.727146 (E_RNA) where: Base-Base interactions energy: -428.603 where: short stacking energy: -200.925 Base-Backbone interact. energy: -0.459 local terms energy: -209.665014 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -57.645 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: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -631.760809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.760809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.760809 (E_RNA) where: Base-Base interactions energy: -430.605 where: short stacking energy: -180.555 Base-Backbone interact. energy: -0.625 local terms energy: -200.531116 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -603.765870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.765870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.765870 (E_RNA) where: Base-Base interactions energy: -414.012 where: short stacking energy: -175.123 Base-Backbone interact. energy: -1.282 local terms energy: -188.472243 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -44.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -563.437847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.437847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.437847 (E_RNA) where: Base-Base interactions energy: -378.213 where: short stacking energy: -160.541 Base-Backbone interact. energy: -1.292 local terms energy: -183.933637 where: bonds (distance) C4'-P energy: -39.289 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -25.805 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: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -464.020755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.020755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.020755 (E_RNA) where: Base-Base interactions energy: -298.538 where: short stacking energy: -150.988 Base-Backbone interact. energy: -0.721 local terms energy: -164.761160 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -20.051 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: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -301.205386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.205386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.205386 (E_RNA) where: Base-Base interactions energy: -169.432 where: short stacking energy: -91.548 Base-Backbone interact. energy: 3.017 local terms energy: -134.791197 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -8.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -276.037401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.037401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.037401 (E_RNA) where: Base-Base interactions energy: -151.280 where: short stacking energy: -83.289 Base-Backbone interact. energy: -0.736 local terms energy: -124.021899 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -35.888 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -9.580 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: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -208.159576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.159576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.159576 (E_RNA) where: Base-Base interactions energy: -81.167 where: short stacking energy: -66.340 Base-Backbone interact. energy: 1.362 local terms energy: -128.354414 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -36.271 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -11.374 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: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -709.707779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.707779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.707779 (E_RNA) where: Base-Base interactions energy: -486.785 where: short stacking energy: -211.937 Base-Backbone interact. energy: 0.030 local terms energy: -222.952366 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -62.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -666.742409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.742409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.742409 (E_RNA) where: Base-Base interactions energy: -456.309 where: short stacking energy: -204.537 Base-Backbone interact. energy: 1.443 local terms energy: -211.875960 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -48.658 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -55.416 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: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -661.674640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.674640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.674640 (E_RNA) where: Base-Base interactions energy: -456.176 where: short stacking energy: -188.032 Base-Backbone interact. energy: -0.307 local terms energy: -205.191721 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -621.545398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.545398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.545398 (E_RNA) where: Base-Base interactions energy: -416.911 where: short stacking energy: -177.971 Base-Backbone interact. energy: -0.487 local terms energy: -204.146761 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -50.019 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: 348 Temperature: 1.100000 Total energy: -594.174104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.174104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.174104 (E_RNA) where: Base-Base interactions energy: -409.011 where: short stacking energy: -169.955 Base-Backbone interact. energy: 2.174 local terms energy: -187.336769 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -45.789 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: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -545.870725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.870725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.870725 (E_RNA) where: Base-Base interactions energy: -376.090 where: short stacking energy: -158.347 Base-Backbone interact. energy: 0.256 local terms energy: -170.036902 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -466.860961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.860961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.860961 (E_RNA) where: Base-Base interactions energy: -304.894 where: short stacking energy: -123.284 Base-Backbone interact. energy: -0.873 local terms energy: -161.093893 where: bonds (distance) C4'-P energy: -36.527 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -324.986943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.986943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.986943 (E_RNA) where: Base-Base interactions energy: -195.322 where: short stacking energy: -110.050 Base-Backbone interact. energy: -0.451 local terms energy: -129.213335 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -20.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -280.352502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.352502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.352502 (E_RNA) where: Base-Base interactions energy: -139.149 where: short stacking energy: -83.225 Base-Backbone interact. energy: -2.271 local terms energy: -138.932251 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -8.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -199.580691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.580691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.580691 (E_RNA) where: Base-Base interactions energy: -107.481 where: short stacking energy: -51.266 Base-Backbone interact. energy: 2.100 local terms energy: -94.199241 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: 0.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -715.854453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.854453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.854453 (E_RNA) where: Base-Base interactions energy: -493.117 where: short stacking energy: -224.476 Base-Backbone interact. energy: -0.447 local terms energy: -222.290497 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -44.139 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -66.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -673.609598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.609598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.609598 (E_RNA) where: Base-Base interactions energy: -457.737 where: short stacking energy: -205.918 Base-Backbone interact. energy: -0.934 local terms energy: -214.938878 where: bonds (distance) C4'-P energy: -38.057 bonds (distance) P-C4' energy: -39.646 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -59.715 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: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -664.972965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.972965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.972965 (E_RNA) where: Base-Base interactions energy: -450.651 where: short stacking energy: -189.245 Base-Backbone interact. energy: 0.534 local terms energy: -214.856781 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -50.623 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -45.195 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: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -614.065028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.065028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.065028 (E_RNA) where: Base-Base interactions energy: -414.900 where: short stacking energy: -172.351 Base-Backbone interact. energy: -1.448 local terms energy: -197.716884 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -29.284 tors. eta vs tors. theta energy: -43.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -582.667149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.667149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.667149 (E_RNA) where: Base-Base interactions energy: -402.851 where: short stacking energy: -175.040 Base-Backbone interact. energy: -0.822 local terms energy: -178.994298 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -552.747389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.747389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.747389 (E_RNA) where: Base-Base interactions energy: -369.182 where: short stacking energy: -165.945 Base-Backbone interact. energy: -1.014 local terms energy: -182.551841 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -478.764986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.764986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.764986 (E_RNA) where: Base-Base interactions energy: -313.762 where: short stacking energy: -143.411 Base-Backbone interact. energy: -0.519 local terms energy: -164.483059 where: bonds (distance) C4'-P energy: -33.617 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -36.988 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: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -329.053229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.053229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.053229 (E_RNA) where: Base-Base interactions energy: -194.282 where: short stacking energy: -84.883 Base-Backbone interact. energy: -0.895 local terms energy: -133.876063 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -41.893 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -2.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -278.925256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.925256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.925256 (E_RNA) where: Base-Base interactions energy: -160.535 where: short stacking energy: -89.865 Base-Backbone interact. energy: -0.296 local terms energy: -118.093384 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -10.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -210.731616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.731616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.731616 (E_RNA) where: Base-Base interactions energy: -93.031 where: short stacking energy: -60.891 Base-Backbone interact. energy: 1.439 local terms energy: -119.139555 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -34.916 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: 6.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -719.999674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.999674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.999674 (E_RNA) where: Base-Base interactions energy: -494.082 where: short stacking energy: -225.371 Base-Backbone interact. energy: -1.422 local terms energy: -224.496348 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -67.907 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: 5 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -668.657214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.657214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.657214 (E_RNA) where: Base-Base interactions energy: -451.652 where: short stacking energy: -197.883 Base-Backbone interact. energy: -0.190 local terms energy: -216.814907 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -56.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -667.492601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.492601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.492601 (E_RNA) where: Base-Base interactions energy: -454.971 where: short stacking energy: -201.817 Base-Backbone interact. energy: -0.110 local terms energy: -212.411263 where: bonds (distance) C4'-P energy: -35.941 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -57.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -608.961672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.961672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.961672 (E_RNA) where: Base-Base interactions energy: -422.193 where: short stacking energy: -173.308 Base-Backbone interact. energy: -0.679 local terms energy: -186.090202 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -600.030289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.030289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.030289 (E_RNA) where: Base-Base interactions energy: -402.179 where: short stacking energy: -176.012 Base-Backbone interact. energy: -0.897 local terms energy: -196.954126 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -37.982 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -47.316 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: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -578.182273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.182273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.182273 (E_RNA) where: Base-Base interactions energy: -395.503 where: short stacking energy: -157.331 Base-Backbone interact. energy: -2.129 local terms energy: -180.550513 where: bonds (distance) C4'-P energy: -35.830 bonds (distance) P-C4' energy: -37.010 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -466.555383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.555383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.555383 (E_RNA) where: Base-Base interactions energy: -288.283 where: short stacking energy: -148.578 Base-Backbone interact. energy: -0.374 local terms energy: -177.898474 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -25.727 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: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -421.018776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.018776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.018776 (E_RNA) where: Base-Base interactions energy: -268.013 where: short stacking energy: -106.043 Base-Backbone interact. energy: -0.845 local terms energy: -152.161009 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -18.090 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: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -343.516857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.516857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.516857 (E_RNA) where: Base-Base interactions energy: -209.739 where: short stacking energy: -100.246 Base-Backbone interact. energy: -0.371 local terms energy: -133.407330 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -16.355 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: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -269.229725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.229725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.229725 (E_RNA) where: Base-Base interactions energy: -149.332 where: short stacking energy: -82.006 Base-Backbone interact. energy: -0.442 local terms energy: -119.455494 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -724.785813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.785813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.785813 (E_RNA) where: Base-Base interactions energy: -487.073 where: short stacking energy: -212.618 Base-Backbone interact. energy: -1.199 local terms energy: -236.513228 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -49.759 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -64.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -670.092566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.092566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.092566 (E_RNA) where: Base-Base interactions energy: -457.240 where: short stacking energy: -211.105 Base-Backbone interact. energy: -0.458 local terms energy: -212.394030 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -61.577 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: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -646.811163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.811163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.811163 (E_RNA) where: Base-Base interactions energy: -449.147 where: short stacking energy: -189.349 Base-Backbone interact. energy: 5.457 local terms energy: -203.120868 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -34.580 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -52.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -607.490849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.490849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.490849 (E_RNA) where: Base-Base interactions energy: -410.178 where: short stacking energy: -182.625 Base-Backbone interact. energy: -0.186 local terms energy: -197.127547 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -577.019038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.019038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.019038 (E_RNA) where: Base-Base interactions energy: -391.379 where: short stacking energy: -168.283 Base-Backbone interact. energy: -0.900 local terms energy: -184.740211 where: bonds (distance) C4'-P energy: -38.053 bonds (distance) P-C4' energy: -42.821 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -620.932266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.932266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.932266 (E_RNA) where: Base-Base interactions energy: -428.401 where: short stacking energy: -174.909 Base-Backbone interact. energy: -0.862 local terms energy: -191.668978 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -477.901071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.901071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.901071 (E_RNA) where: Base-Base interactions energy: -295.186 where: short stacking energy: -136.523 Base-Backbone interact. energy: -1.709 local terms energy: -181.006038 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -45.699 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -489.317845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.317845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.317845 (E_RNA) where: Base-Base interactions energy: -321.162 where: short stacking energy: -127.339 Base-Backbone interact. energy: -1.291 local terms energy: -166.865563 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -389.195793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.195793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.195793 (E_RNA) where: Base-Base interactions energy: -252.238 where: short stacking energy: -115.849 Base-Backbone interact. energy: 2.712 local terms energy: -139.670211 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -13.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -254.194273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.194273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.194273 (E_RNA) where: Base-Base interactions energy: -115.047 where: short stacking energy: -60.552 Base-Backbone interact. energy: 0.066 local terms energy: -139.213554 where: bonds (distance) C4'-P energy: -33.341 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -6.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -720.475202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.475202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.475202 (E_RNA) where: Base-Base interactions energy: -498.912 where: short stacking energy: -225.256 Base-Backbone interact. energy: -0.345 local terms energy: -221.217619 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -37.909 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -65.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -677.455266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.455266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.455266 (E_RNA) where: Base-Base interactions energy: -461.747 where: short stacking energy: -214.510 Base-Backbone interact. energy: -0.186 local terms energy: -215.522237 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -62.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -654.037135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.037135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.037135 (E_RNA) where: Base-Base interactions energy: -444.211 where: short stacking energy: -189.032 Base-Backbone interact. energy: -0.444 local terms energy: -209.381587 where: bonds (distance) C4'-P energy: -34.973 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -55.712 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: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -585.905204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.905204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.905204 (E_RNA) where: Base-Base interactions energy: -395.120 where: short stacking energy: -179.551 Base-Backbone interact. energy: -0.225 local terms energy: -190.560184 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -41.116 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -51.240 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: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -625.256551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.256551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.256551 (E_RNA) where: Base-Base interactions energy: -430.794 where: short stacking energy: -181.330 Base-Backbone interact. energy: 0.878 local terms energy: -195.340504 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -50.456 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: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -573.578370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.578370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.578370 (E_RNA) where: Base-Base interactions energy: -392.996 where: short stacking energy: -163.651 Base-Backbone interact. energy: -0.570 local terms energy: -180.013111 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -43.500 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: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -519.637992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.637992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.637992 (E_RNA) where: Base-Base interactions energy: -349.400 where: short stacking energy: -157.759 Base-Backbone interact. energy: -1.831 local terms energy: -168.407628 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -37.584 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -464.848628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.848628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.848628 (E_RNA) where: Base-Base interactions energy: -294.609 where: short stacking energy: -146.968 Base-Backbone interact. energy: 0.793 local terms energy: -171.032723 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -38.839 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -41.997 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: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -339.336250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.336250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.336250 (E_RNA) where: Base-Base interactions energy: -201.269 where: short stacking energy: -87.802 Base-Backbone interact. energy: 0.262 local terms energy: -138.329254 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -14.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -256.980504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.980504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.980504 (E_RNA) where: Base-Base interactions energy: -140.619 where: short stacking energy: -70.368 Base-Backbone interact. energy: -0.973 local terms energy: -115.388162 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -10.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -727.244760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.244760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.244760 (E_RNA) where: Base-Base interactions energy: -493.440 where: short stacking energy: -215.971 Base-Backbone interact. energy: -0.895 local terms energy: -232.910524 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -48.968 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -65.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -678.055397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.055397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.055397 (E_RNA) where: Base-Base interactions energy: -456.953 where: short stacking energy: -204.207 Base-Backbone interact. energy: -0.047 local terms energy: -221.055902 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -42.217 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -58.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -655.704569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.704569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.704569 (E_RNA) where: Base-Base interactions energy: -447.549 where: short stacking energy: -198.487 Base-Backbone interact. energy: 0.003 local terms energy: -208.159246 where: bonds (distance) C4'-P energy: -38.696 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -29.937 tors. eta vs tors. theta energy: -52.546 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: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -639.620010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.620010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.620010 (E_RNA) where: Base-Base interactions energy: -438.137 where: short stacking energy: -180.698 Base-Backbone interact. energy: -0.943 local terms energy: -200.539283 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -53.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -581.281943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.281943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.281943 (E_RNA) where: Base-Base interactions energy: -399.232 where: short stacking energy: -180.821 Base-Backbone interact. energy: -1.163 local terms energy: -180.887101 where: bonds (distance) C4'-P energy: -34.590 bonds (distance) P-C4' energy: -32.930 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -586.186688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.186688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.186688 (E_RNA) where: Base-Base interactions energy: -395.297 where: short stacking energy: -177.251 Base-Backbone interact. energy: -0.969 local terms energy: -189.920444 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -470.275940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.275940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.275940 (E_RNA) where: Base-Base interactions energy: -303.509 where: short stacking energy: -129.736 Base-Backbone interact. energy: -1.849 local terms energy: -164.917246 where: bonds (distance) C4'-P energy: -33.838 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -26.538 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: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -442.054193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.054193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.054193 (E_RNA) where: Base-Base interactions energy: -279.636 where: short stacking energy: -127.205 Base-Backbone interact. energy: -0.514 local terms energy: -161.903707 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -298.523013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.523013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.523013 (E_RNA) where: Base-Base interactions energy: -181.369 where: short stacking energy: -93.601 Base-Backbone interact. energy: 0.314 local terms energy: -117.467416 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -11.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -249.066593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.066593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.066593 (E_RNA) where: Base-Base interactions energy: -115.770 where: short stacking energy: -63.063 Base-Backbone interact. energy: 0.622 local terms energy: -133.919233 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -38.814 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -4.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -701.858453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.858453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.858453 (E_RNA) where: Base-Base interactions energy: -482.608 where: short stacking energy: -206.156 Base-Backbone interact. energy: 1.156 local terms energy: -220.406334 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -58.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -664.896677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.896677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.896677 (E_RNA) where: Base-Base interactions energy: -461.172 where: short stacking energy: -199.158 Base-Backbone interact. energy: -0.315 local terms energy: -203.409532 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -34.087 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -53.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -655.758248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.758248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.758248 (E_RNA) where: Base-Base interactions energy: -448.782 where: short stacking energy: -179.229 Base-Backbone interact. energy: -0.780 local terms energy: -206.196190 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -57.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -616.144467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.144467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.144467 (E_RNA) where: Base-Base interactions energy: -444.684 where: short stacking energy: -184.631 Base-Backbone interact. energy: -0.296 local terms energy: -171.164116 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -590.634783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.634783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.634783 (E_RNA) where: Base-Base interactions energy: -400.052 where: short stacking energy: -178.087 Base-Backbone interact. energy: -0.286 local terms energy: -190.296205 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -44.205 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -568.115248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.115248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.115248 (E_RNA) where: Base-Base interactions energy: -398.841 where: short stacking energy: -175.923 Base-Backbone interact. energy: -0.810 local terms energy: -168.463971 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -35.388 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -44.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -423.640478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.640478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.640478 (E_RNA) where: Base-Base interactions energy: -261.544 where: short stacking energy: -116.968 Base-Backbone interact. energy: -3.589 local terms energy: -158.506965 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -35.993 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -27.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -455.728425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.728425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.728425 (E_RNA) where: Base-Base interactions energy: -287.729 where: short stacking energy: -125.361 Base-Backbone interact. energy: -1.693 local terms energy: -166.306454 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -44.763 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -286.283994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.283994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.283994 (E_RNA) where: Base-Base interactions energy: -171.187 where: short stacking energy: -97.901 Base-Backbone interact. energy: 1.115 local terms energy: -116.211514 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -10.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -290.694518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.694518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.694518 (E_RNA) where: Base-Base interactions energy: -172.891 where: short stacking energy: -86.859 Base-Backbone interact. energy: -0.559 local terms energy: -117.244626 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -7.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -704.489302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.489302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.489302 (E_RNA) where: Base-Base interactions energy: -489.747 where: short stacking energy: -212.743 Base-Backbone interact. energy: -0.363 local terms energy: -214.379058 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -49.159 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -59.173 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: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -677.064908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.064908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.064908 (E_RNA) where: Base-Base interactions energy: -464.858 where: short stacking energy: -212.128 Base-Backbone interact. energy: -0.621 local terms energy: -211.586383 where: bonds (distance) C4'-P energy: -33.279 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -62.091 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: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -682.450144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.450144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.450144 (E_RNA) where: Base-Base interactions energy: -477.098 where: short stacking energy: -192.853 Base-Backbone interact. energy: 1.052 local terms energy: -206.404524 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -39.890 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -54.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -619.051512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.051512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.051512 (E_RNA) where: Base-Base interactions energy: -422.520 where: short stacking energy: -190.617 Base-Backbone interact. energy: 1.378 local terms energy: -197.909623 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -29.580 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -564.631925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.631925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.631925 (E_RNA) where: Base-Base interactions energy: -383.268 where: short stacking energy: -186.896 Base-Backbone interact. energy: -0.778 local terms energy: -180.586251 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -527.418780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.418780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.418780 (E_RNA) where: Base-Base interactions energy: -364.146 where: short stacking energy: -147.207 Base-Backbone interact. energy: -0.525 local terms energy: -162.747639 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -32.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -453.610053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.610053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.610053 (E_RNA) where: Base-Base interactions energy: -308.293 where: short stacking energy: -156.967 Base-Backbone interact. energy: -0.707 local terms energy: -144.610780 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -430.537083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.537083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.537083 (E_RNA) where: Base-Base interactions energy: -273.074 where: short stacking energy: -112.140 Base-Backbone interact. energy: -0.687 local terms energy: -156.775506 where: bonds (distance) C4'-P energy: -30.666 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -23.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -294.950496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.950496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.950496 (E_RNA) where: Base-Base interactions energy: -161.290 where: short stacking energy: -99.384 Base-Backbone interact. energy: 0.831 local terms energy: -134.490814 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -17.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -261.922351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.922351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.922351 (E_RNA) where: Base-Base interactions energy: -125.411 where: short stacking energy: -78.210 Base-Backbone interact. energy: -0.963 local terms energy: -135.548519 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -40.561 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -10.217 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: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -719.727949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.727949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.727949 (E_RNA) where: Base-Base interactions energy: -486.381 where: short stacking energy: -218.972 Base-Backbone interact. energy: -0.102 local terms energy: -233.244742 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -67.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -681.746641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.746641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.746641 (E_RNA) where: Base-Base interactions energy: -466.673 where: short stacking energy: -211.770 Base-Backbone interact. energy: -0.275 local terms energy: -214.798964 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -39.309 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -61.880 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: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -671.412888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.412888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.412888 (E_RNA) where: Base-Base interactions energy: -469.004 where: short stacking energy: -190.942 Base-Backbone interact. energy: -0.545 local terms energy: -201.864279 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -620.526505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.526505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.526505 (E_RNA) where: Base-Base interactions energy: -410.434 where: short stacking energy: -178.442 Base-Backbone interact. energy: -0.345 local terms energy: -209.748350 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -48.960 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -52.298 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: 10 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -586.399197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.399197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.399197 (E_RNA) where: Base-Base interactions energy: -402.282 where: short stacking energy: -170.686 Base-Backbone interact. energy: -0.228 local terms energy: -183.889438 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -43.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -518.107914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.107914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.107914 (E_RNA) where: Base-Base interactions energy: -365.706 where: short stacking energy: -156.144 Base-Backbone interact. energy: -0.720 local terms energy: -151.681501 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -42.534 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: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -477.722076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.722076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.722076 (E_RNA) where: Base-Base interactions energy: -307.284 where: short stacking energy: -136.667 Base-Backbone interact. energy: 0.373 local terms energy: -170.811142 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -30.783 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: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -417.343355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.343355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.343355 (E_RNA) where: Base-Base interactions energy: -261.086 where: short stacking energy: -105.448 Base-Backbone interact. energy: -2.478 local terms energy: -153.778964 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -267.289864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.289864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.289864 (E_RNA) where: Base-Base interactions energy: -133.850 where: short stacking energy: -91.418 Base-Backbone interact. energy: -0.615 local terms energy: -132.824740 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -16.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -271.648473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.648473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.648473 (E_RNA) where: Base-Base interactions energy: -156.445 where: short stacking energy: -74.531 Base-Backbone interact. energy: -0.667 local terms energy: -114.536609 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: 1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -717.562539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.562539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.562539 (E_RNA) where: Base-Base interactions energy: -484.278 where: short stacking energy: -218.977 Base-Backbone interact. energy: -1.241 local terms energy: -232.043633 where: bonds (distance) C4'-P energy: -41.673 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -67.590 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: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -691.362155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.362155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.362155 (E_RNA) where: Base-Base interactions energy: -485.605 where: short stacking energy: -203.473 Base-Backbone interact. energy: 0.275 local terms energy: -206.031880 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -56.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -665.242696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.242696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.242696 (E_RNA) where: Base-Base interactions energy: -453.564 where: short stacking energy: -200.853 Base-Backbone interact. energy: -0.403 local terms energy: -211.275901 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -55.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -598.661531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.661531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.661531 (E_RNA) where: Base-Base interactions energy: -421.661 where: short stacking energy: -171.928 Base-Backbone interact. energy: 3.260 local terms energy: -180.260200 where: bonds (distance) C4'-P energy: -35.036 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -617.969688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.969688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.969688 (E_RNA) where: Base-Base interactions energy: -423.110 where: short stacking energy: -186.933 Base-Backbone interact. energy: 1.072 local terms energy: -195.931571 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -52.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -482.121195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.121195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.121195 (E_RNA) where: Base-Base interactions energy: -303.513 where: short stacking energy: -149.114 Base-Backbone interact. energy: -0.303 local terms energy: -178.305524 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -26.950 tors. eta vs tors. theta energy: -37.037 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: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -489.120597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.120597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.120597 (E_RNA) where: Base-Base interactions energy: -315.389 where: short stacking energy: -142.845 Base-Backbone interact. energy: -0.663 local terms energy: -173.068971 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -399.523014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.523014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.523014 (E_RNA) where: Base-Base interactions energy: -256.118 where: short stacking energy: -117.194 Base-Backbone interact. energy: 0.426 local terms energy: -143.831587 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -19.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -284.230726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.230726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.230726 (E_RNA) where: Base-Base interactions energy: -160.886 where: short stacking energy: -97.681 Base-Backbone interact. energy: 0.811 local terms energy: -124.156098 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -9.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -246.672062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.672062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.672062 (E_RNA) where: Base-Base interactions energy: -138.812 where: short stacking energy: -74.193 Base-Backbone interact. energy: 0.238 local terms energy: -108.097560 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: 2.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -722.860159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.860159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.860159 (E_RNA) where: Base-Base interactions energy: -485.550 where: short stacking energy: -223.803 Base-Backbone interact. energy: -1.830 local terms energy: -235.480181 where: bonds (distance) C4'-P energy: -40.266 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -64.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -681.309008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.309008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.309008 (E_RNA) where: Base-Base interactions energy: -470.687 where: short stacking energy: -199.174 Base-Backbone interact. energy: 0.549 local terms energy: -211.171186 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -55.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -652.347497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.347497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.347497 (E_RNA) where: Base-Base interactions energy: -437.965 where: short stacking energy: -188.334 Base-Backbone interact. energy: -0.080 local terms energy: -214.302173 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -60.128 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: 358 Temperature: 1.050000 Total energy: -592.110885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.110885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.110885 (E_RNA) where: Base-Base interactions energy: -401.566 where: short stacking energy: -182.166 Base-Backbone interact. energy: -2.530 local terms energy: -188.014780 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -570.829714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.829714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.829714 (E_RNA) where: Base-Base interactions energy: -368.536 where: short stacking energy: -169.239 Base-Backbone interact. energy: -1.051 local terms energy: -201.242408 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -29.644 tors. eta vs tors. theta energy: -46.961 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: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -491.693063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.693063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.693063 (E_RNA) where: Base-Base interactions energy: -329.379 where: short stacking energy: -138.277 Base-Backbone interact. energy: 0.905 local terms energy: -163.219068 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -29.657 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: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -489.562668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.562668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.562668 (E_RNA) where: Base-Base interactions energy: -314.199 where: short stacking energy: -137.457 Base-Backbone interact. energy: -0.237 local terms energy: -175.126966 where: bonds (distance) C4'-P energy: -36.363 bonds (distance) P-C4' energy: -34.835 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -401.268097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.268097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.268097 (E_RNA) where: Base-Base interactions energy: -242.606 where: short stacking energy: -110.881 Base-Backbone interact. energy: 0.376 local terms energy: -159.038077 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -16.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -294.642282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.642282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.642282 (E_RNA) where: Base-Base interactions energy: -162.700 where: short stacking energy: -93.336 Base-Backbone interact. energy: -0.110 local terms energy: -131.832778 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -15.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -247.681275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.681275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.681275 (E_RNA) where: Base-Base interactions energy: -131.681 where: short stacking energy: -70.710 Base-Backbone interact. energy: -0.381 local terms energy: -115.619104 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: 4.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -717.233441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.233441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.233441 (E_RNA) where: Base-Base interactions energy: -491.681 where: short stacking energy: -214.721 Base-Backbone interact. energy: -0.453 local terms energy: -225.099255 where: bonds (distance) C4'-P energy: -41.799 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -58.895 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: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -682.949579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.949579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.949579 (E_RNA) where: Base-Base interactions energy: -462.638 where: short stacking energy: -181.528 Base-Backbone interact. energy: -0.424 local terms energy: -219.887555 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -38.070 tors. eta vs tors. theta energy: -50.775 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: 359 Temperature: 1.000000 Total energy: -667.057714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.057714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.057714 (E_RNA) where: Base-Base interactions energy: -451.540 where: short stacking energy: -206.246 Base-Backbone interact. energy: 1.289 local terms energy: -216.806819 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -61.082 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: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -604.198683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.198683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.198683 (E_RNA) where: Base-Base interactions energy: -411.865 where: short stacking energy: -190.853 Base-Backbone interact. energy: -1.119 local terms energy: -191.214718 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -575.694277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.694277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.694277 (E_RNA) where: Base-Base interactions energy: -393.558 where: short stacking energy: -172.218 Base-Backbone interact. energy: 1.682 local terms energy: -183.818450 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -39.468 flat angles C4'-P-C4' energy: -39.208 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -559.936496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.936496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.936496 (E_RNA) where: Base-Base interactions energy: -380.261 where: short stacking energy: -167.398 Base-Backbone interact. energy: -0.141 local terms energy: -179.534414 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -47.033 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: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -482.703810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.703810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.703810 (E_RNA) where: Base-Base interactions energy: -294.390 where: short stacking energy: -146.093 Base-Backbone interact. energy: 1.375 local terms energy: -189.688958 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -37.873 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: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -415.732542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.732542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.732542 (E_RNA) where: Base-Base interactions energy: -267.733 where: short stacking energy: -125.352 Base-Backbone interact. energy: 0.183 local terms energy: -148.182163 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -20.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -283.548283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.548283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.548283 (E_RNA) where: Base-Base interactions energy: -152.846 where: short stacking energy: -88.545 Base-Backbone interact. energy: -0.823 local terms energy: -129.879110 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -15.816 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: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -261.420875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.420875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.420875 (E_RNA) where: Base-Base interactions energy: -137.392 where: short stacking energy: -84.468 Base-Backbone interact. energy: -1.707 local terms energy: -122.322039 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -735.126031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.126031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.126031 (E_RNA) where: Base-Base interactions energy: -505.187 where: short stacking energy: -222.004 Base-Backbone interact. energy: -0.938 local terms energy: -229.001278 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -66.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -685.828956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.828956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.828956 (E_RNA) where: Base-Base interactions energy: -471.368 where: short stacking energy: -189.243 Base-Backbone interact. energy: -1.865 local terms energy: -212.596210 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -56.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -650.338435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.338435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.338435 (E_RNA) where: Base-Base interactions energy: -439.230 where: short stacking energy: -203.261 Base-Backbone interact. energy: -0.453 local terms energy: -210.655043 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -60.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -608.752673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.752673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.752673 (E_RNA) where: Base-Base interactions energy: -433.248 where: short stacking energy: -182.057 Base-Backbone interact. energy: -2.025 local terms energy: -173.480259 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -574.264992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.264992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.264992 (E_RNA) where: Base-Base interactions energy: -380.106 where: short stacking energy: -180.989 Base-Backbone interact. energy: 3.865 local terms energy: -198.023937 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -43.204 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -49.325 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: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -557.228607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.228607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.228607 (E_RNA) where: Base-Base interactions energy: -371.134 where: short stacking energy: -151.243 Base-Backbone interact. energy: -1.352 local terms energy: -184.742210 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -508.310684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.310684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.310684 (E_RNA) where: Base-Base interactions energy: -346.012 where: short stacking energy: -144.933 Base-Backbone interact. energy: 0.396 local terms energy: -162.694448 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -24.720 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: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -374.331595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.331595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.331595 (E_RNA) where: Base-Base interactions energy: -226.516 where: short stacking energy: -102.852 Base-Backbone interact. energy: -2.728 local terms energy: -145.087758 where: bonds (distance) C4'-P energy: -33.011 bonds (distance) P-C4' energy: -40.765 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -17.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -258.820013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.820013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.820013 (E_RNA) where: Base-Base interactions energy: -142.871 where: short stacking energy: -80.248 Base-Backbone interact. energy: -0.742 local terms energy: -115.207233 where: bonds (distance) C4'-P energy: -33.899 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -3.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -260.825406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.825406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.825406 (E_RNA) where: Base-Base interactions energy: -139.286 where: short stacking energy: -89.221 Base-Backbone interact. energy: -0.256 local terms energy: -121.283535 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -10.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -709.048940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.048940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.048940 (E_RNA) where: Base-Base interactions energy: -479.882 where: short stacking energy: -216.241 Base-Backbone interact. energy: -1.190 local terms energy: -227.977332 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -67.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -686.971996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.971996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.971996 (E_RNA) where: Base-Base interactions energy: -474.305 where: short stacking energy: -199.182 Base-Backbone interact. energy: 0.469 local terms energy: -213.136660 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -56.888 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: 361 Temperature: 1.000000 Total energy: -649.549660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.549660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.549660 (E_RNA) where: Base-Base interactions energy: -431.815 where: short stacking energy: -186.576 Base-Backbone interact. energy: -1.331 local terms energy: -216.403181 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -59.425 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: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -584.455475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.455475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.455475 (E_RNA) where: Base-Base interactions energy: -387.526 where: short stacking energy: -178.616 Base-Backbone interact. energy: -0.880 local terms energy: -196.049343 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -603.058672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.058672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.058672 (E_RNA) where: Base-Base interactions energy: -412.580 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.651 local terms energy: -189.827324 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -38.511 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -43.046 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: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -535.464313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.464313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.464313 (E_RNA) where: Base-Base interactions energy: -365.674 where: short stacking energy: -163.399 Base-Backbone interact. energy: 0.396 local terms energy: -170.186308 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -466.671125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.671125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.671125 (E_RNA) where: Base-Base interactions energy: -295.051 where: short stacking energy: -138.269 Base-Backbone interact. energy: -0.593 local terms energy: -171.027278 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -33.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -394.612133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.612133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.612133 (E_RNA) where: Base-Base interactions energy: -247.201 where: short stacking energy: -113.593 Base-Backbone interact. energy: -0.950 local terms energy: -146.461072 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -39.376 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -22.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -275.248042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.248042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.248042 (E_RNA) where: Base-Base interactions energy: -163.052 where: short stacking energy: -82.899 Base-Backbone interact. energy: -0.451 local terms energy: -111.744609 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -12.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -250.666198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.666198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.666198 (E_RNA) where: Base-Base interactions energy: -132.255 where: short stacking energy: -78.489 Base-Backbone interact. energy: -0.568 local terms energy: -117.843057 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -34.836 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -0.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -726.570775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.570775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.570775 (E_RNA) where: Base-Base interactions energy: -503.442 where: short stacking energy: -206.506 Base-Backbone interact. energy: -1.716 local terms energy: -221.412979 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -58.450 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: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -701.762706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.762706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.762706 (E_RNA) where: Base-Base interactions energy: -479.430 where: short stacking energy: -209.060 Base-Backbone interact. energy: -0.439 local terms energy: -221.894273 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -45.134 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -64.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -645.774402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.774402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.774402 (E_RNA) where: Base-Base interactions energy: -444.964 where: short stacking energy: -187.802 Base-Backbone interact. energy: -1.307 local terms energy: -199.503830 where: bonds (distance) C4'-P energy: -36.102 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -57.255 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: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -577.674746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.674746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.674746 (E_RNA) where: Base-Base interactions energy: -385.925 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.465 local terms energy: -191.284554 where: bonds (distance) C4'-P energy: -38.693 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -42.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -600.568155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.568155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.568155 (E_RNA) where: Base-Base interactions energy: -415.366 where: short stacking energy: -159.605 Base-Backbone interact. energy: -2.155 local terms energy: -183.046777 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -34.889 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -42.184 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: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -577.109552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.109552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.109552 (E_RNA) where: Base-Base interactions energy: -383.936 where: short stacking energy: -173.758 Base-Backbone interact. energy: -0.638 local terms energy: -192.535255 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -49.279 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: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -476.504285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.504285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.504285 (E_RNA) where: Base-Base interactions energy: -315.315 where: short stacking energy: -127.611 Base-Backbone interact. energy: -0.379 local terms energy: -160.811044 where: bonds (distance) C4'-P energy: -36.702 bonds (distance) P-C4' energy: -38.050 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -27.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -398.688193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.688193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.688193 (E_RNA) where: Base-Base interactions energy: -267.036 where: short stacking energy: -109.496 Base-Backbone interact. energy: -0.016 local terms energy: -131.636010 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -8.792 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: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -186.269558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.269558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.269558 (E_RNA) where: Base-Base interactions energy: -80.155 where: short stacking energy: -60.313 Base-Backbone interact. energy: 0.187 local terms energy: -106.301299 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: 10.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -259.505272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.505272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.505272 (E_RNA) where: Base-Base interactions energy: -131.860 where: short stacking energy: -81.288 Base-Backbone interact. energy: -0.168 local terms energy: -127.476959 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -4.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -715.581163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.581163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.581163 (E_RNA) where: Base-Base interactions energy: -512.886 where: short stacking energy: -198.602 Base-Backbone interact. energy: -0.890 local terms energy: -201.805182 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -55.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -698.270950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.270950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.270950 (E_RNA) where: Base-Base interactions energy: -492.277 where: short stacking energy: -223.178 Base-Backbone interact. energy: -1.148 local terms energy: -204.845607 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -61.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -656.958378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.958378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.958378 (E_RNA) where: Base-Base interactions energy: -454.116 where: short stacking energy: -195.127 Base-Backbone interact. energy: -0.104 local terms energy: -202.738693 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -36.899 flat angles C4'-P-C4' energy: -48.675 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -56.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -592.140396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.140396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.140396 (E_RNA) where: Base-Base interactions energy: -397.703 where: short stacking energy: -171.818 Base-Backbone interact. energy: -1.422 local terms energy: -193.015583 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -573.279816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.279816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.279816 (E_RNA) where: Base-Base interactions energy: -388.060 where: short stacking energy: -184.000 Base-Backbone interact. energy: -0.519 local terms energy: -184.699948 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -55.420 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: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -555.644749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.644749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.644749 (E_RNA) where: Base-Base interactions energy: -359.343 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.745 local terms energy: -195.556617 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -490.952701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.952701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.952701 (E_RNA) where: Base-Base interactions energy: -336.813 where: short stacking energy: -139.301 Base-Backbone interact. energy: -0.375 local terms energy: -153.764999 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -20.659 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: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -386.234496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.234496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.234496 (E_RNA) where: Base-Base interactions energy: -230.676 where: short stacking energy: -108.464 Base-Backbone interact. energy: 1.087 local terms energy: -156.645146 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -18.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -191.711369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.711369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.711369 (E_RNA) where: Base-Base interactions energy: -70.877 where: short stacking energy: -60.577 Base-Backbone interact. energy: -0.321 local terms energy: -120.512895 where: bonds (distance) C4'-P energy: -34.463 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: 5.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -245.445250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.445250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.445250 (E_RNA) where: Base-Base interactions energy: -101.807 where: short stacking energy: -59.961 Base-Backbone interact. energy: -0.455 local terms energy: -143.183273 where: bonds (distance) C4'-P energy: -38.254 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -0.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -710.321664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.321664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.321664 (E_RNA) where: Base-Base interactions energy: -483.787 where: short stacking energy: -219.522 Base-Backbone interact. energy: -1.282 local terms energy: -225.252352 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -51.446 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -64.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -704.313028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.313028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.313028 (E_RNA) where: Base-Base interactions energy: -492.278 where: short stacking energy: -205.769 Base-Backbone interact. energy: -2.053 local terms energy: -209.982519 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -54.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -659.778213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.778213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.778213 (E_RNA) where: Base-Base interactions energy: -438.728 where: short stacking energy: -205.012 Base-Backbone interact. energy: -0.248 local terms energy: -220.802638 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -58.274 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: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -603.585208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.585208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.585208 (E_RNA) where: Base-Base interactions energy: -423.334 where: short stacking energy: -178.812 Base-Backbone interact. energy: -1.264 local terms energy: -178.986840 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -40.547 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: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -591.379555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.379555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.379555 (E_RNA) where: Base-Base interactions energy: -388.597 where: short stacking energy: -175.054 Base-Backbone interact. energy: -0.535 local terms energy: -202.247616 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -544.596039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.596039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.596039 (E_RNA) where: Base-Base interactions energy: -370.144 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.691 local terms energy: -173.761902 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -42.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -390.398654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.398654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.398654 (E_RNA) where: Base-Base interactions energy: -226.786 where: short stacking energy: -101.600 Base-Backbone interact. energy: -1.218 local terms energy: -162.394334 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -17.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -462.284813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.284813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.284813 (E_RNA) where: Base-Base interactions energy: -300.036 where: short stacking energy: -136.973 Base-Backbone interact. energy: -0.384 local terms energy: -161.864930 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -39.692 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -28.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -288.063842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.063842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.063842 (E_RNA) where: Base-Base interactions energy: -150.607 where: short stacking energy: -85.606 Base-Backbone interact. energy: 0.704 local terms energy: -138.160343 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -13.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -168.802360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.802360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.802360 (E_RNA) where: Base-Base interactions energy: -53.116 where: short stacking energy: -46.358 Base-Backbone interact. energy: 0.487 local terms energy: -116.172872 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: 2.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -720.679140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.679140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.679140 (E_RNA) where: Base-Base interactions energy: -499.984 where: short stacking energy: -224.733 Base-Backbone interact. energy: 0.699 local terms energy: -221.394218 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -62.598 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: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -698.416748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.416748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.416748 (E_RNA) where: Base-Base interactions energy: -482.397 where: short stacking energy: -203.552 Base-Backbone interact. energy: 0.481 local terms energy: -216.501080 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -52.367 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: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -639.506989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.506989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.506989 (E_RNA) where: Base-Base interactions energy: -441.933 where: short stacking energy: -198.525 Base-Backbone interact. energy: -0.384 local terms energy: -197.189720 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -44.670 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -54.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -586.249688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.249688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.249688 (E_RNA) where: Base-Base interactions energy: -393.078 where: short stacking energy: -174.721 Base-Backbone interact. energy: -0.918 local terms energy: -192.253676 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -37.734 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -49.180 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: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -587.040964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.040964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.040964 (E_RNA) where: Base-Base interactions energy: -387.557 where: short stacking energy: -177.625 Base-Backbone interact. energy: -1.033 local terms energy: -198.450930 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -542.047896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.047896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.047896 (E_RNA) where: Base-Base interactions energy: -358.296 where: short stacking energy: -145.295 Base-Backbone interact. energy: -0.267 local terms energy: -183.484903 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -400.285456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.285456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.285456 (E_RNA) where: Base-Base interactions energy: -245.359 where: short stacking energy: -121.749 Base-Backbone interact. energy: -0.754 local terms energy: -154.172992 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -28.383 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: 2 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -426.196153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.196153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.196153 (E_RNA) where: Base-Base interactions energy: -258.936 where: short stacking energy: -126.538 Base-Backbone interact. energy: -0.743 local terms energy: -166.517010 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -29.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -277.094339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.094339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.094339 (E_RNA) where: Base-Base interactions energy: -141.149 where: short stacking energy: -75.181 Base-Backbone interact. energy: 0.495 local terms energy: -136.440338 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -4.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -178.661699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.661699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.661699 (E_RNA) where: Base-Base interactions energy: -57.534 where: short stacking energy: -48.332 Base-Backbone interact. energy: -0.496 local terms energy: -120.631300 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -1.112 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: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -726.788927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.788927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.788927 (E_RNA) where: Base-Base interactions energy: -509.280 where: short stacking energy: -230.053 Base-Backbone interact. energy: 1.812 local terms energy: -219.320253 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -42.621 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -61.254 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: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -699.196726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.196726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.196726 (E_RNA) where: Base-Base interactions energy: -485.363 where: short stacking energy: -202.186 Base-Backbone interact. energy: -1.310 local terms energy: -212.523172 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -54.651 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: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -622.335673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.335673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.335673 (E_RNA) where: Base-Base interactions energy: -415.443 where: short stacking energy: -185.863 Base-Backbone interact. energy: 1.990 local terms energy: -208.883072 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -41.472 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -28.433 tors. eta vs tors. theta energy: -55.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -635.263215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.263215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.263215 (E_RNA) where: Base-Base interactions energy: -435.132 where: short stacking energy: -184.499 Base-Backbone interact. energy: -1.015 local terms energy: -199.115372 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -574.632282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.632282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.632282 (E_RNA) where: Base-Base interactions energy: -395.275 where: short stacking energy: -164.111 Base-Backbone interact. energy: 1.272 local terms energy: -180.629615 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -44.087 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -19.679 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: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -558.667772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.667772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.667772 (E_RNA) where: Base-Base interactions energy: -367.020 where: short stacking energy: -169.930 Base-Backbone interact. energy: 0.190 local terms energy: -191.837165 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -450.697420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.697420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.697420 (E_RNA) where: Base-Base interactions energy: -288.822 where: short stacking energy: -145.638 Base-Backbone interact. energy: -0.266 local terms energy: -161.609418 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -365.935233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.935233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.935233 (E_RNA) where: Base-Base interactions energy: -214.960 where: short stacking energy: -103.416 Base-Backbone interact. energy: -0.271 local terms energy: -150.704194 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -43.321 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -17.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -271.836003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.836003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.836003 (E_RNA) where: Base-Base interactions energy: -147.748 where: short stacking energy: -78.734 Base-Backbone interact. energy: -1.112 local terms energy: -122.975329 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -208.168855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.168855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.168855 (E_RNA) where: Base-Base interactions energy: -101.435 where: short stacking energy: -70.437 Base-Backbone interact. energy: -1.486 local terms energy: -105.248703 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: 1.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -711.607092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.607092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.607092 (E_RNA) where: Base-Base interactions energy: -487.336 where: short stacking energy: -213.136 Base-Backbone interact. energy: 0.212 local terms energy: -224.483018 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -60.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -693.448820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.448820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.448820 (E_RNA) where: Base-Base interactions energy: -471.611 where: short stacking energy: -201.663 Base-Backbone interact. energy: 0.063 local terms energy: -221.900869 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -56.769 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: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -612.918909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.918909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.918909 (E_RNA) where: Base-Base interactions energy: -409.277 where: short stacking energy: -187.599 Base-Backbone interact. energy: -1.436 local terms energy: -202.205895 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -35.378 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -52.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -572.875509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.875509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.875509 (E_RNA) where: Base-Base interactions energy: -385.543 where: short stacking energy: -158.500 Base-Backbone interact. energy: -1.508 local terms energy: -185.824793 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -617.980991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.980991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.980991 (E_RNA) where: Base-Base interactions energy: -422.426 where: short stacking energy: -183.169 Base-Backbone interact. energy: -0.588 local terms energy: -194.966931 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -39.626 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -56.603 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: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -560.973797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.973797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.973797 (E_RNA) where: Base-Base interactions energy: -373.256 where: short stacking energy: -173.884 Base-Backbone interact. energy: 0.549 local terms energy: -188.267033 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -45.329 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -41.671 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: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -422.041013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.041013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.041013 (E_RNA) where: Base-Base interactions energy: -267.652 where: short stacking energy: -136.889 Base-Backbone interact. energy: -1.616 local terms energy: -152.772914 where: bonds (distance) C4'-P energy: -35.797 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -22.788 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: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -413.796166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.796166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.796166 (E_RNA) where: Base-Base interactions energy: -246.882 where: short stacking energy: -118.593 Base-Backbone interact. energy: -1.475 local terms energy: -165.439373 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -26.678 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: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -278.187756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.187756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.187756 (E_RNA) where: Base-Base interactions energy: -150.477 where: short stacking energy: -93.926 Base-Backbone interact. energy: 3.115 local terms energy: -130.824867 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -6.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -206.303936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.303936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.303936 (E_RNA) where: Base-Base interactions energy: -93.271 where: short stacking energy: -55.582 Base-Backbone interact. energy: 0.430 local terms energy: -113.462600 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: 1.541 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: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -701.132843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.132843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.132843 (E_RNA) where: Base-Base interactions energy: -487.349 where: short stacking energy: -199.015 Base-Backbone interact. energy: -1.367 local terms energy: -212.417651 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -55.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -712.323595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.323595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.323595 (E_RNA) where: Base-Base interactions energy: -488.141 where: short stacking energy: -216.102 Base-Backbone interact. energy: 1.080 local terms energy: -225.262692 where: bonds (distance) C4'-P energy: -36.832 bonds (distance) P-C4' energy: -44.314 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -63.006 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: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -615.001585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.001585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.001585 (E_RNA) where: Base-Base interactions energy: -422.301 where: short stacking energy: -175.084 Base-Backbone interact. energy: -1.853 local terms energy: -190.847118 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -42.847 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: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -617.488786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.488786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.488786 (E_RNA) where: Base-Base interactions energy: -416.555 where: short stacking energy: -195.216 Base-Backbone interact. energy: -1.322 local terms energy: -199.611919 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -618.637806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.637806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.637806 (E_RNA) where: Base-Base interactions energy: -416.829 where: short stacking energy: -180.458 Base-Backbone interact. energy: 1.361 local terms energy: -203.169424 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -542.427476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.427476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.427476 (E_RNA) where: Base-Base interactions energy: -350.869 where: short stacking energy: -152.889 Base-Backbone interact. energy: -2.010 local terms energy: -189.548245 where: bonds (distance) C4'-P energy: -35.388 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -450.097212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.097212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.097212 (E_RNA) where: Base-Base interactions energy: -275.715 where: short stacking energy: -134.078 Base-Backbone interact. energy: -0.795 local terms energy: -173.587124 where: bonds (distance) C4'-P energy: -33.763 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -405.796478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.796478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.796478 (E_RNA) where: Base-Base interactions energy: -268.425 where: short stacking energy: -120.507 Base-Backbone interact. energy: 5.977 local terms energy: -143.348943 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -20.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -282.256431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.256431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.256431 (E_RNA) where: Base-Base interactions energy: -157.463 where: short stacking energy: -91.973 Base-Backbone interact. energy: 0.895 local terms energy: -125.688547 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -9.146 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: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -189.649429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.649429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.649429 (E_RNA) where: Base-Base interactions energy: -71.557 where: short stacking energy: -48.961 Base-Backbone interact. energy: 2.533 local terms energy: -120.625649 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: 5.576 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: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -716.660202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.660202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.660202 (E_RNA) where: Base-Base interactions energy: -488.263 where: short stacking energy: -201.914 Base-Backbone interact. energy: -0.840 local terms energy: -227.556839 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -56.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -718.534826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.534826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.534826 (E_RNA) where: Base-Base interactions energy: -491.924 where: short stacking energy: -215.486 Base-Backbone interact. energy: -2.645 local terms energy: -223.965429 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -68.836 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: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -607.778995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.778995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.778995 (E_RNA) where: Base-Base interactions energy: -407.447 where: short stacking energy: -177.962 Base-Backbone interact. energy: -1.528 local terms energy: -198.804035 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -46.497 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: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -604.856585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.856585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.856585 (E_RNA) where: Base-Base interactions energy: -407.135 where: short stacking energy: -183.258 Base-Backbone interact. energy: -0.799 local terms energy: -196.922257 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -44.676 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: 5 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -599.711646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.711646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.711646 (E_RNA) where: Base-Base interactions energy: -396.996 where: short stacking energy: -172.428 Base-Backbone interact. energy: -1.327 local terms energy: -201.388575 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -31.347 tors. eta vs tors. theta energy: -43.815 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: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -566.748573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.748573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.748573 (E_RNA) where: Base-Base interactions energy: -383.247 where: short stacking energy: -181.684 Base-Backbone interact. energy: -0.944 local terms energy: -182.558102 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -37.001 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -51.194 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: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -435.698247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.698247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.698247 (E_RNA) where: Base-Base interactions energy: -275.584 where: short stacking energy: -131.539 Base-Backbone interact. energy: 3.721 local terms energy: -163.834368 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -40.161 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -24.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -432.720731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.720731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.720731 (E_RNA) where: Base-Base interactions energy: -278.344 where: short stacking energy: -125.143 Base-Backbone interact. energy: -1.463 local terms energy: -152.914390 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -265.968300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.968300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.968300 (E_RNA) where: Base-Base interactions energy: -147.097 where: short stacking energy: -82.709 Base-Backbone interact. energy: 1.766 local terms energy: -120.637286 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -9.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -183.486644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.486644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.486644 (E_RNA) where: Base-Base interactions energy: -77.475 where: short stacking energy: -71.336 Base-Backbone interact. energy: -0.312 local terms energy: -105.699720 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: 9.058 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: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -717.653118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.653118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.653118 (E_RNA) where: Base-Base interactions energy: -482.996 where: short stacking energy: -217.809 Base-Backbone interact. energy: -0.901 local terms energy: -233.755685 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -31.039 tors. eta vs tors. theta energy: -66.923 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: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -697.176941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.176941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.176941 (E_RNA) where: Base-Base interactions energy: -477.179 where: short stacking energy: -209.881 Base-Backbone interact. energy: 0.352 local terms energy: -220.350440 where: bonds (distance) C4'-P energy: -35.141 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -57.665 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: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -626.426408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.426408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.426408 (E_RNA) where: Base-Base interactions energy: -422.824 where: short stacking energy: -188.826 Base-Backbone interact. energy: -0.402 local terms energy: -203.200665 where: bonds (distance) C4'-P energy: -33.399 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -53.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -578.920216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.920216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.920216 (E_RNA) where: Base-Base interactions energy: -400.698 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.464 local terms energy: -177.758772 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -23.431 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: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -568.813333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.813333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.813333 (E_RNA) where: Base-Base interactions energy: -371.955 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.334 local terms energy: -196.524547 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -47.030 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: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -593.334710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.334710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.334710 (E_RNA) where: Base-Base interactions energy: -410.164 where: short stacking energy: -190.049 Base-Backbone interact. energy: -0.554 local terms energy: -182.616723 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -54.420 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: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -401.019758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.019758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.019758 (E_RNA) where: Base-Base interactions energy: -244.159 where: short stacking energy: -116.293 Base-Backbone interact. energy: -1.476 local terms energy: -155.384128 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -40.406 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -24.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -433.487392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.487392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.487392 (E_RNA) where: Base-Base interactions energy: -286.711 where: short stacking energy: -120.438 Base-Backbone interact. energy: -2.035 local terms energy: -144.741863 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -20.074 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: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -280.088299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.088299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.088299 (E_RNA) where: Base-Base interactions energy: -157.064 where: short stacking energy: -86.747 Base-Backbone interact. energy: -0.724 local terms energy: -122.299960 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -14.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -196.118504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.118504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.118504 (E_RNA) where: Base-Base interactions energy: -88.685 where: short stacking energy: -64.624 Base-Backbone interact. energy: -0.805 local terms energy: -106.629334 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: 5.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -725.677719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.677719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.677719 (E_RNA) where: Base-Base interactions energy: -498.191 where: short stacking energy: -219.431 Base-Backbone interact. energy: -1.470 local terms energy: -226.016709 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -65.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -684.941304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.941304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.941304 (E_RNA) where: Base-Base interactions energy: -467.717 where: short stacking energy: -200.242 Base-Backbone interact. energy: -1.134 local terms energy: -216.090136 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -61.292 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: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -605.324024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.324024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.324024 (E_RNA) where: Base-Base interactions energy: -399.443 where: short stacking energy: -187.169 Base-Backbone interact. energy: -0.219 local terms energy: -205.661065 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -580.452416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.452416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.452416 (E_RNA) where: Base-Base interactions energy: -384.966 where: short stacking energy: -170.032 Base-Backbone interact. energy: -0.128 local terms energy: -195.358390 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -574.789575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.789575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.789575 (E_RNA) where: Base-Base interactions energy: -379.626 where: short stacking energy: -163.318 Base-Backbone interact. energy: -1.793 local terms energy: -193.370311 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -596.658975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.658975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.658975 (E_RNA) where: Base-Base interactions energy: -414.346 where: short stacking energy: -194.797 Base-Backbone interact. energy: -0.100 local terms energy: -182.212891 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -53.849 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: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -423.830098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.830098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.830098 (E_RNA) where: Base-Base interactions energy: -259.696 where: short stacking energy: -117.102 Base-Backbone interact. energy: -2.034 local terms energy: -162.100057 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -430.262544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.262544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.262544 (E_RNA) where: Base-Base interactions energy: -279.463 where: short stacking energy: -131.039 Base-Backbone interact. energy: 2.730 local terms energy: -153.529426 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -35.418 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -293.417230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.417230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.417230 (E_RNA) where: Base-Base interactions energy: -156.396 where: short stacking energy: -84.170 Base-Backbone interact. energy: -1.267 local terms energy: -135.754082 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -20.317 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: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -189.834827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.834827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.834827 (E_RNA) where: Base-Base interactions energy: -53.923 where: short stacking energy: -40.219 Base-Backbone interact. energy: -2.006 local terms energy: -133.905957 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -4.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -724.192491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.192491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.192491 (E_RNA) where: Base-Base interactions energy: -489.380 where: short stacking energy: -226.145 Base-Backbone interact. energy: -0.160 local terms energy: -234.651878 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -65.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -691.829906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.829906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.829906 (E_RNA) where: Base-Base interactions energy: -487.133 where: short stacking energy: -204.409 Base-Backbone interact. energy: -1.470 local terms energy: -203.226520 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -54.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -605.466920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.466920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.466920 (E_RNA) where: Base-Base interactions energy: -392.672 where: short stacking energy: -179.978 Base-Backbone interact. energy: 0.702 local terms energy: -213.497290 where: bonds (distance) C4'-P energy: -45.079 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -50.402 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: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -612.959195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.959195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.959195 (E_RNA) where: Base-Base interactions energy: -408.032 where: short stacking energy: -192.525 Base-Backbone interact. energy: -0.116 local terms energy: -204.811095 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -53.563 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: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -613.650059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.650059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.650059 (E_RNA) where: Base-Base interactions energy: -411.106 where: short stacking energy: -174.567 Base-Backbone interact. energy: -0.232 local terms energy: -202.312111 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -52.555 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: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -545.188127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.188127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.188127 (E_RNA) where: Base-Base interactions energy: -363.179 where: short stacking energy: -142.968 Base-Backbone interact. energy: -0.991 local terms energy: -181.017738 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -445.616003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.616003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.616003 (E_RNA) where: Base-Base interactions energy: -278.898 where: short stacking energy: -142.432 Base-Backbone interact. energy: -0.981 local terms energy: -165.736336 where: bonds (distance) C4'-P energy: -40.003 bonds (distance) P-C4' energy: -42.155 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -27.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -414.540303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.540303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.540303 (E_RNA) where: Base-Base interactions energy: -264.138 where: short stacking energy: -117.667 Base-Backbone interact. energy: -0.463 local terms energy: -149.939603 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -28.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -260.790067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.790067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.790067 (E_RNA) where: Base-Base interactions energy: -137.335 where: short stacking energy: -77.467 Base-Backbone interact. energy: -0.995 local terms energy: -122.459346 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -8.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -179.899656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.899656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.899656 (E_RNA) where: Base-Base interactions energy: -69.585 where: short stacking energy: -51.871 Base-Backbone interact. energy: 0.098 local terms energy: -110.412770 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -6.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -723.376907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.376907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.376907 (E_RNA) where: Base-Base interactions energy: -507.334 where: short stacking energy: -231.885 Base-Backbone interact. energy: -0.032 local terms energy: -216.010929 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -31.302 tors. eta vs tors. theta energy: -67.696 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: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -678.419649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.419649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.419649 (E_RNA) where: Base-Base interactions energy: -475.669 where: short stacking energy: -202.599 Base-Backbone interact. energy: -2.742 local terms energy: -200.008051 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -41.087 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -50.339 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: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -609.686397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.686397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.686397 (E_RNA) where: Base-Base interactions energy: -396.033 where: short stacking energy: -180.417 Base-Backbone interact. energy: -0.149 local terms energy: -213.504300 where: bonds (distance) C4'-P energy: -40.353 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -53.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -620.524059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.524059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.524059 (E_RNA) where: Base-Base interactions energy: -415.415 where: short stacking energy: -194.277 Base-Backbone interact. energy: -0.210 local terms energy: -204.898926 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -39.363 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -61.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -586.439537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.439537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.439537 (E_RNA) where: Base-Base interactions energy: -386.768 where: short stacking energy: -174.860 Base-Backbone interact. energy: -1.098 local terms energy: -198.574160 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -43.248 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -551.476762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.476762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.476762 (E_RNA) where: Base-Base interactions energy: -362.840 where: short stacking energy: -157.088 Base-Backbone interact. energy: -1.582 local terms energy: -187.054485 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -38.029 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: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -437.865259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.865259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.865259 (E_RNA) where: Base-Base interactions energy: -283.423 where: short stacking energy: -133.279 Base-Backbone interact. energy: -1.278 local terms energy: -153.164931 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -18.661 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: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -424.460085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.460085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.460085 (E_RNA) where: Base-Base interactions energy: -266.856 where: short stacking energy: -121.045 Base-Backbone interact. energy: 0.297 local terms energy: -157.900599 where: bonds (distance) C4'-P energy: -35.196 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -23.071 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: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -275.016738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.016738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.016738 (E_RNA) where: Base-Base interactions energy: -139.086 where: short stacking energy: -77.980 Base-Backbone interact. energy: 0.112 local terms energy: -136.043258 where: bonds (distance) C4'-P energy: -35.943 bonds (distance) P-C4' energy: -38.071 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -10.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -190.063725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.063725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.063725 (E_RNA) where: Base-Base interactions energy: -60.181 where: short stacking energy: -53.009 Base-Backbone interact. energy: -0.668 local terms energy: -129.214846 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -21.779 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: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -708.817274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.817274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.817274 (E_RNA) where: Base-Base interactions energy: -471.600 where: short stacking energy: -214.733 Base-Backbone interact. energy: 0.097 local terms energy: -237.314154 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -69.774 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: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -706.429583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.429583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.429583 (E_RNA) where: Base-Base interactions energy: -490.233 where: short stacking energy: -207.250 Base-Backbone interact. energy: 0.342 local terms energy: -216.538479 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -59.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -649.101785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.101785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.101785 (E_RNA) where: Base-Base interactions energy: -444.148 where: short stacking energy: -200.270 Base-Backbone interact. energy: -0.260 local terms energy: -204.693952 where: bonds (distance) C4'-P energy: -36.496 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -58.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -594.465847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.465847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.465847 (E_RNA) where: Base-Base interactions energy: -407.395 where: short stacking energy: -178.592 Base-Backbone interact. energy: -1.098 local terms energy: -185.972044 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -45.693 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: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -594.671185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.671185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.671185 (E_RNA) where: Base-Base interactions energy: -408.998 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.447 local terms energy: -185.226247 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -44.190 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -41.825 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: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -554.517741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.517741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.517741 (E_RNA) where: Base-Base interactions energy: -379.666 where: short stacking energy: -173.865 Base-Backbone interact. energy: -1.045 local terms energy: -173.806221 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -36.637 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -49.253 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: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -443.051406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.051406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.051406 (E_RNA) where: Base-Base interactions energy: -289.385 where: short stacking energy: -133.084 Base-Backbone interact. energy: -1.077 local terms energy: -152.589712 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -413.832628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.832628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.832628 (E_RNA) where: Base-Base interactions energy: -258.426 where: short stacking energy: -128.651 Base-Backbone interact. energy: 2.367 local terms energy: -157.773304 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -270.353057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.353057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.353057 (E_RNA) where: Base-Base interactions energy: -134.126 where: short stacking energy: -84.733 Base-Backbone interact. energy: 0.321 local terms energy: -136.548231 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -11.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -190.151868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.151868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.151868 (E_RNA) where: Base-Base interactions energy: -62.037 where: short stacking energy: -52.706 Base-Backbone interact. energy: 0.946 local terms energy: -129.061503 where: bonds (distance) C4'-P energy: -31.776 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: 3.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -712.234234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.234234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.234234 (E_RNA) where: Base-Base interactions energy: -478.866 where: short stacking energy: -203.961 Base-Backbone interact. energy: -0.968 local terms energy: -232.400149 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -48.092 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -65.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -703.249745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.249745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.249745 (E_RNA) where: Base-Base interactions energy: -504.724 where: short stacking energy: -208.029 Base-Backbone interact. energy: -1.236 local terms energy: -197.290241 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -57.788 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: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -647.324575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.324575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.324575 (E_RNA) where: Base-Base interactions energy: -424.265 where: short stacking energy: -191.260 Base-Backbone interact. energy: -0.755 local terms energy: -222.304541 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -62.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -630.141722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.141722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.141722 (E_RNA) where: Base-Base interactions energy: -439.143 where: short stacking energy: -188.555 Base-Backbone interact. energy: -0.694 local terms energy: -190.304943 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -562.014284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.014284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.014284 (E_RNA) where: Base-Base interactions energy: -392.016 where: short stacking energy: -151.888 Base-Backbone interact. energy: 2.340 local terms energy: -172.338683 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -32.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -570.103913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.103913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.103913 (E_RNA) where: Base-Base interactions energy: -376.495 where: short stacking energy: -165.459 Base-Backbone interact. energy: 0.786 local terms energy: -194.394669 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -34.646 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -457.608683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.608683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.608683 (E_RNA) where: Base-Base interactions energy: -297.459 where: short stacking energy: -137.266 Base-Backbone interact. energy: 2.036 local terms energy: -162.186417 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -26.287 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: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -376.768177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.768177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.768177 (E_RNA) where: Base-Base interactions energy: -237.089 where: short stacking energy: -113.808 Base-Backbone interact. energy: -0.887 local terms energy: -138.792287 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -40.196 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -18.206 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: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -261.647819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.647819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.647819 (E_RNA) where: Base-Base interactions energy: -127.305 where: short stacking energy: -84.120 Base-Backbone interact. energy: 1.989 local terms energy: -136.331628 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -5.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -186.084681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.084681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.084681 (E_RNA) where: Base-Base interactions energy: -59.658 where: short stacking energy: -50.686 Base-Backbone interact. energy: -0.990 local terms energy: -125.436774 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -25.634 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: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -722.736962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.736962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.736962 (E_RNA) where: Base-Base interactions energy: -509.648 where: short stacking energy: -202.978 Base-Backbone interact. energy: 2.171 local terms energy: -215.259732 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -53.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -701.382974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.382974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.382974 (E_RNA) where: Base-Base interactions energy: -476.870 where: short stacking energy: -215.154 Base-Backbone interact. energy: -1.114 local terms energy: -223.399127 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -63.238 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: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -643.778461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.778461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.778461 (E_RNA) where: Base-Base interactions energy: -448.946 where: short stacking energy: -203.212 Base-Backbone interact. energy: -0.522 local terms energy: -194.310557 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -29.801 tors. eta vs tors. theta energy: -53.950 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: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -639.743598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.743598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.743598 (E_RNA) where: Base-Base interactions energy: -423.000 where: short stacking energy: -188.043 Base-Backbone interact. energy: -0.508 local terms energy: -216.236149 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -61.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -590.492540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.492540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.492540 (E_RNA) where: Base-Base interactions energy: -393.647 where: short stacking energy: -166.929 Base-Backbone interact. energy: -1.214 local terms energy: -195.631463 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -549.277210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.277210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.277210 (E_RNA) where: Base-Base interactions energy: -375.837 where: short stacking energy: -172.358 Base-Backbone interact. energy: -1.336 local terms energy: -172.104033 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -41.816 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: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -461.194476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.194476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.194476 (E_RNA) where: Base-Base interactions energy: -298.842 where: short stacking energy: -138.041 Base-Backbone interact. energy: -0.392 local terms energy: -161.960458 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -22.074 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: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -409.701369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.701369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.701369 (E_RNA) where: Base-Base interactions energy: -264.329 where: short stacking energy: -122.055 Base-Backbone interact. energy: -1.635 local terms energy: -143.738114 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -39.225 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -25.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -268.365670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.365670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.365670 (E_RNA) where: Base-Base interactions energy: -134.524 where: short stacking energy: -80.000 Base-Backbone interact. energy: -0.447 local terms energy: -133.394256 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -6.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -179.185710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.185710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.185710 (E_RNA) where: Base-Base interactions energy: -65.721 where: short stacking energy: -53.122 Base-Backbone interact. energy: 0.603 local terms energy: -114.067702 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -0.991 tors. eta vs tors. theta energy: -0.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -715.202029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.202029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.202029 (E_RNA) where: Base-Base interactions energy: -483.721 where: short stacking energy: -207.035 Base-Backbone interact. energy: -0.355 local terms energy: -231.126817 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -57.309 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: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -707.932216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.932216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.932216 (E_RNA) where: Base-Base interactions energy: -485.043 where: short stacking energy: -224.167 Base-Backbone interact. energy: -0.117 local terms energy: -222.771951 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -63.518 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: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -654.962161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.962161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.962161 (E_RNA) where: Base-Base interactions energy: -441.499 where: short stacking energy: -191.861 Base-Backbone interact. energy: -0.149 local terms energy: -213.314193 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -47.315 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -59.599 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: 377 Temperature: 1.050000 Total energy: -624.989511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.989511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.989511 (E_RNA) where: Base-Base interactions energy: -431.809 where: short stacking energy: -184.618 Base-Backbone interact. energy: 0.385 local terms energy: -193.565335 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -55.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -587.766406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.766406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.766406 (E_RNA) where: Base-Base interactions energy: -399.377 where: short stacking energy: -170.292 Base-Backbone interact. energy: 0.800 local terms energy: -189.189556 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -41.680 flat angles C4'-P-C4' energy: -40.368 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -555.027380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.027380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.027380 (E_RNA) where: Base-Base interactions energy: -365.164 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.607 local terms energy: -189.256022 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -419.707956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.707956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.707956 (E_RNA) where: Base-Base interactions energy: -249.267 where: short stacking energy: -115.179 Base-Backbone interact. energy: -0.787 local terms energy: -169.654806 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -25.807 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: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -400.965872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.965872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.965872 (E_RNA) where: Base-Base interactions energy: -239.119 where: short stacking energy: -119.136 Base-Backbone interact. energy: -0.482 local terms energy: -161.364640 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -23.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -251.547000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.547000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.547000 (E_RNA) where: Base-Base interactions energy: -111.193 where: short stacking energy: -62.388 Base-Backbone interact. energy: -0.403 local terms energy: -139.950182 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -0.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -195.170334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.170334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.170334 (E_RNA) where: Base-Base interactions energy: -70.106 where: short stacking energy: -62.422 Base-Backbone interact. energy: 0.109 local terms energy: -125.173231 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: 5.500 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: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -710.782000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.782000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.782000 (E_RNA) where: Base-Base interactions energy: -495.096 where: short stacking energy: -211.780 Base-Backbone interact. energy: -0.945 local terms energy: -214.741021 where: bonds (distance) C4'-P energy: -36.490 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -60.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -705.713182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.713182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.713182 (E_RNA) where: Base-Base interactions energy: -496.011 where: short stacking energy: -205.060 Base-Backbone interact. energy: -1.132 local terms energy: -208.570172 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -47.279 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -57.424 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: 378 Temperature: 1.000000 Total energy: -647.760600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.760600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.760600 (E_RNA) where: Base-Base interactions energy: -450.813 where: short stacking energy: -192.646 Base-Backbone interact. energy: -0.246 local terms energy: -196.701299 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -42.231 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -57.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -636.148671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.148671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.148671 (E_RNA) where: Base-Base interactions energy: -432.359 where: short stacking energy: -190.985 Base-Backbone interact. energy: -0.887 local terms energy: -202.902420 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -55.308 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: 378 Temperature: 1.100000 Total energy: -573.589211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.589211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.589211 (E_RNA) where: Base-Base interactions energy: -394.460 where: short stacking energy: -174.015 Base-Backbone interact. energy: -2.095 local terms energy: -177.034007 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -40.806 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: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -573.153159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.153159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.153159 (E_RNA) where: Base-Base interactions energy: -388.287 where: short stacking energy: -171.300 Base-Backbone interact. energy: -0.441 local terms energy: -184.424743 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -47.740 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: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -387.244611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.244611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.244611 (E_RNA) where: Base-Base interactions energy: -252.238 where: short stacking energy: -104.482 Base-Backbone interact. energy: -0.223 local terms energy: -134.783183 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -16.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -456.034594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.034594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.034594 (E_RNA) where: Base-Base interactions energy: -294.947 where: short stacking energy: -149.759 Base-Backbone interact. energy: -0.833 local terms energy: -160.254383 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -263.402816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.402816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.402816 (E_RNA) where: Base-Base interactions energy: -125.280 where: short stacking energy: -73.678 Base-Backbone interact. energy: -0.310 local terms energy: -137.813067 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -38.030 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -184.736937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.736937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.736937 (E_RNA) where: Base-Base interactions energy: -59.539 where: short stacking energy: -54.733 Base-Backbone interact. energy: -0.508 local terms energy: -124.690005 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -5.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -716.421932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.421932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.421932 (E_RNA) where: Base-Base interactions energy: -493.186 where: short stacking energy: -211.650 Base-Backbone interact. energy: -0.282 local terms energy: -222.953700 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -66.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -711.252731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.252731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.252731 (E_RNA) where: Base-Base interactions energy: -504.778 where: short stacking energy: -201.139 Base-Backbone interact. energy: -0.545 local terms energy: -205.930082 where: bonds (distance) C4'-P energy: -40.454 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -53.848 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: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -642.638773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.638773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.638773 (E_RNA) where: Base-Base interactions energy: -435.429 where: short stacking energy: -190.196 Base-Backbone interact. energy: -1.370 local terms energy: -205.839754 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -57.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -620.061369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.061369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.061369 (E_RNA) where: Base-Base interactions energy: -415.696 where: short stacking energy: -188.233 Base-Backbone interact. energy: -0.708 local terms energy: -203.657213 where: bonds (distance) C4'-P energy: -35.201 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -49.809 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: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -598.048107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.048107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.048107 (E_RNA) where: Base-Base interactions energy: -402.835 where: short stacking energy: -176.416 Base-Backbone interact. energy: -1.535 local terms energy: -193.678846 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -33.924 flat angles C4'-P-C4' energy: -38.972 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -541.288925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.288925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.288925 (E_RNA) where: Base-Base interactions energy: -345.657 where: short stacking energy: -170.688 Base-Backbone interact. energy: -0.273 local terms energy: -195.358937 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -393.050347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.050347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.050347 (E_RNA) where: Base-Base interactions energy: -241.657 where: short stacking energy: -112.654 Base-Backbone interact. energy: -1.255 local terms energy: -150.138228 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -437.275977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.275977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.275977 (E_RNA) where: Base-Base interactions energy: -275.805 where: short stacking energy: -130.957 Base-Backbone interact. energy: 4.192 local terms energy: -165.663228 where: bonds (distance) C4'-P energy: -40.387 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -277.277198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.277198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.277198 (E_RNA) where: Base-Base interactions energy: -131.958 where: short stacking energy: -87.739 Base-Backbone interact. energy: -1.116 local terms energy: -144.203086 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -37.850 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -17.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -192.710237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.710237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.710237 (E_RNA) where: Base-Base interactions energy: -75.812 where: short stacking energy: -58.231 Base-Backbone interact. energy: -0.013 local terms energy: -116.885626 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: 4.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -716.819330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.819330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.819330 (E_RNA) where: Base-Base interactions energy: -508.761 where: short stacking energy: -195.120 Base-Backbone interact. energy: -1.220 local terms energy: -206.837997 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -52.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -711.432810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.432810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.432810 (E_RNA) where: Base-Base interactions energy: -492.011 where: short stacking energy: -219.712 Base-Backbone interact. energy: -1.437 local terms energy: -217.985261 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -62.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -639.104184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.104184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.104184 (E_RNA) where: Base-Base interactions energy: -422.954 where: short stacking energy: -193.063 Base-Backbone interact. energy: -0.360 local terms energy: -215.789771 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -56.576 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: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -631.694069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.694069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.694069 (E_RNA) where: Base-Base interactions energy: -416.290 where: short stacking energy: -190.424 Base-Backbone interact. energy: -0.609 local terms energy: -214.794514 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -563.124732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.124732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.124732 (E_RNA) where: Base-Base interactions energy: -380.524 where: short stacking energy: -179.459 Base-Backbone interact. energy: 1.277 local terms energy: -183.878333 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -550.767197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.767197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.767197 (E_RNA) where: Base-Base interactions energy: -373.646 where: short stacking energy: -166.717 Base-Backbone interact. energy: -0.663 local terms energy: -176.458066 where: bonds (distance) C4'-P energy: -37.767 bonds (distance) P-C4' energy: -35.918 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -409.574116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.574116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.574116 (E_RNA) where: Base-Base interactions energy: -279.856 where: short stacking energy: -126.580 Base-Backbone interact. energy: -1.362 local terms energy: -128.356019 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -13.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -455.783568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.783568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.783568 (E_RNA) where: Base-Base interactions energy: -290.988 where: short stacking energy: -143.098 Base-Backbone interact. energy: -0.087 local terms energy: -164.708606 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -35.754 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -246.647653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.647653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.647653 (E_RNA) where: Base-Base interactions energy: -108.770 where: short stacking energy: -67.709 Base-Backbone interact. energy: -0.454 local terms energy: -137.423476 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: 0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -175.549609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.549609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.549609 (E_RNA) where: Base-Base interactions energy: -53.271 where: short stacking energy: -52.516 Base-Backbone interact. energy: 1.538 local terms energy: -123.816840 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: 1.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -714.884108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.884108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.884108 (E_RNA) where: Base-Base interactions energy: -505.923 where: short stacking energy: -200.216 Base-Backbone interact. energy: -0.732 local terms energy: -208.229056 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -51.466 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: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -717.888249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.888249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.888249 (E_RNA) where: Base-Base interactions energy: -494.602 where: short stacking energy: -221.185 Base-Backbone interact. energy: -0.716 local terms energy: -222.570252 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -64.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -641.100987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.100987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.100987 (E_RNA) where: Base-Base interactions energy: -434.858 where: short stacking energy: -203.693 Base-Backbone interact. energy: 0.469 local terms energy: -206.712577 where: bonds (distance) C4'-P energy: -33.821 bonds (distance) P-C4' energy: -37.325 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -57.603 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: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -618.970729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.970729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.970729 (E_RNA) where: Base-Base interactions energy: -416.234 where: short stacking energy: -183.738 Base-Backbone interact. energy: 1.185 local terms energy: -203.921886 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -42.042 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -55.381 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: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -568.596075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.596075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.596075 (E_RNA) where: Base-Base interactions energy: -375.291 where: short stacking energy: -176.231 Base-Backbone interact. energy: -2.173 local terms energy: -191.131887 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -36.099 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -521.747696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.747696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.747696 (E_RNA) where: Base-Base interactions energy: -353.445 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.540 local terms energy: -167.762137 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -41.739 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -385.666964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.666964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.666964 (E_RNA) where: Base-Base interactions energy: -242.690 where: short stacking energy: -117.060 Base-Backbone interact. energy: 0.509 local terms energy: -143.486793 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -20.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -456.013164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.013164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.013164 (E_RNA) where: Base-Base interactions energy: -282.514 where: short stacking energy: -131.693 Base-Backbone interact. energy: -0.240 local terms energy: -173.259163 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -265.713474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.713474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.713474 (E_RNA) where: Base-Base interactions energy: -128.956 where: short stacking energy: -72.276 Base-Backbone interact. energy: -0.443 local terms energy: -136.314127 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -10.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -185.003228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.003228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.003228 (E_RNA) where: Base-Base interactions energy: -60.387 where: short stacking energy: -59.480 Base-Backbone interact. energy: 3.386 local terms energy: -128.001882 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -37.619 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -11.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -729.283347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.283347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.283347 (E_RNA) where: Base-Base interactions energy: -506.940 where: short stacking energy: -223.597 Base-Backbone interact. energy: -0.402 local terms energy: -221.941839 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -47.255 flat angles P-C4'-P energy: -33.201 tors. eta vs tors. theta energy: -62.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -708.065401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.065401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.065401 (E_RNA) where: Base-Base interactions energy: -486.906 where: short stacking energy: -195.708 Base-Backbone interact. energy: -0.745 local terms energy: -220.413947 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -648.666564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.666564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.666564 (E_RNA) where: Base-Base interactions energy: -440.258 where: short stacking energy: -204.839 Base-Backbone interact. energy: -0.194 local terms energy: -208.214289 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -56.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -633.171288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.171288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.171288 (E_RNA) where: Base-Base interactions energy: -446.066 where: short stacking energy: -195.936 Base-Backbone interact. energy: -0.741 local terms energy: -186.363839 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -537.135915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.135915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.135915 (E_RNA) where: Base-Base interactions energy: -377.194 where: short stacking energy: -159.763 Base-Backbone interact. energy: -0.867 local terms energy: -159.074750 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -30.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -545.575599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.575599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.575599 (E_RNA) where: Base-Base interactions energy: -370.963 where: short stacking energy: -176.362 Base-Backbone interact. energy: -0.238 local terms energy: -174.374389 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -39.261 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: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -486.532734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.532734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.532734 (E_RNA) where: Base-Base interactions energy: -325.547 where: short stacking energy: -149.263 Base-Backbone interact. energy: -0.327 local terms energy: -160.658671 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -387.302931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.302931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.302931 (E_RNA) where: Base-Base interactions energy: -240.415 where: short stacking energy: -105.417 Base-Backbone interact. energy: -2.331 local terms energy: -144.556325 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -20.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -221.947196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.947196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.947196 (E_RNA) where: Base-Base interactions energy: -125.122 where: short stacking energy: -80.518 Base-Backbone interact. energy: 2.036 local terms energy: -98.861642 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -177.433683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.433683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.433683 (E_RNA) where: Base-Base interactions energy: -67.357 where: short stacking energy: -42.081 Base-Backbone interact. energy: -1.733 local terms energy: -108.343536 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -40.427 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: 7.512 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: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -718.356061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.356061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.356061 (E_RNA) where: Base-Base interactions energy: -482.516 where: short stacking energy: -214.036 Base-Backbone interact. energy: -1.288 local terms energy: -234.552482 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -66.293 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: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -716.700010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.700010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.700010 (E_RNA) where: Base-Base interactions energy: -502.376 where: short stacking energy: -192.428 Base-Backbone interact. energy: -2.214 local terms energy: -212.109837 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -55.814 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: 383 Temperature: 1.000000 Total energy: -645.510962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.510962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.510962 (E_RNA) where: Base-Base interactions energy: -440.399 where: short stacking energy: -193.443 Base-Backbone interact. energy: -1.345 local terms energy: -203.767394 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -62.319 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: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -642.372365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.372365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.372365 (E_RNA) where: Base-Base interactions energy: -440.565 where: short stacking energy: -197.228 Base-Backbone interact. energy: -0.145 local terms energy: -201.662449 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -54.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -544.303978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.303978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.303978 (E_RNA) where: Base-Base interactions energy: -355.712 where: short stacking energy: -151.226 Base-Backbone interact. energy: -0.381 local terms energy: -188.210412 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -531.087324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.087324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.087324 (E_RNA) where: Base-Base interactions energy: -349.856 where: short stacking energy: -167.777 Base-Backbone interact. energy: -0.402 local terms energy: -180.829462 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -468.637809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.637809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.637809 (E_RNA) where: Base-Base interactions energy: -305.730 where: short stacking energy: -147.870 Base-Backbone interact. energy: -0.135 local terms energy: -162.772474 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -408.144290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.144290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.144290 (E_RNA) where: Base-Base interactions energy: -265.689 where: short stacking energy: -128.390 Base-Backbone interact. energy: -0.445 local terms energy: -142.010249 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -20.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -213.976460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.976460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.976460 (E_RNA) where: Base-Base interactions energy: -86.638 where: short stacking energy: -58.720 Base-Backbone interact. energy: -0.593 local terms energy: -126.745842 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -6.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -198.994614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.994614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.994614 (E_RNA) where: Base-Base interactions energy: -82.689 where: short stacking energy: -70.596 Base-Backbone interact. energy: -0.340 local terms energy: -115.964999 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -8.610 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: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -712.395336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.395336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.395336 (E_RNA) where: Base-Base interactions energy: -489.803 where: short stacking energy: -182.592 Base-Backbone interact. energy: -1.247 local terms energy: -221.344630 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -45.658 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -57.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -712.749925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.749925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.749925 (E_RNA) where: Base-Base interactions energy: -491.351 where: short stacking energy: -215.716 Base-Backbone interact. energy: 0.540 local terms energy: -221.939380 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -65.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -648.622950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.622950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.622950 (E_RNA) where: Base-Base interactions energy: -457.667 where: short stacking energy: -206.185 Base-Backbone interact. energy: -0.159 local terms energy: -190.796761 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -54.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -645.555630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.555630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.555630 (E_RNA) where: Base-Base interactions energy: -426.126 where: short stacking energy: -193.176 Base-Backbone interact. energy: -0.045 local terms energy: -219.385340 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -58.986 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: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -576.146723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.146723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.146723 (E_RNA) where: Base-Base interactions energy: -389.754 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.868 local terms energy: -185.525246 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -578.076184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.076184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.076184 (E_RNA) where: Base-Base interactions energy: -383.718 where: short stacking energy: -145.631 Base-Backbone interact. energy: -0.720 local terms energy: -193.637862 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -41.438 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: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -435.551931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.551931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.551931 (E_RNA) where: Base-Base interactions energy: -280.942 where: short stacking energy: -112.732 Base-Backbone interact. energy: -0.043 local terms energy: -154.567260 where: bonds (distance) C4'-P energy: -36.781 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -19.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -433.549119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.549119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.549119 (E_RNA) where: Base-Base interactions energy: -280.094 where: short stacking energy: -136.366 Base-Backbone interact. energy: -1.061 local terms energy: -152.393994 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -35.756 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -30.125 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: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -201.764597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.764597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.764597 (E_RNA) where: Base-Base interactions energy: -63.577 where: short stacking energy: -50.812 Base-Backbone interact. energy: -0.602 local terms energy: -137.585360 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: 3.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -201.497477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.497477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.497477 (E_RNA) where: Base-Base interactions energy: -82.314 where: short stacking energy: -55.121 Base-Backbone interact. energy: -0.290 local terms energy: -118.893132 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -17.194 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: 1, replica: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -737.147175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.147175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.147175 (E_RNA) where: Base-Base interactions energy: -513.798 where: short stacking energy: -198.645 Base-Backbone interact. energy: -1.447 local terms energy: -221.902073 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -36.524 tors. eta vs tors. theta energy: -57.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -704.659846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.659846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.659846 (E_RNA) where: Base-Base interactions energy: -485.940 where: short stacking energy: -216.946 Base-Backbone interact. energy: -0.474 local terms energy: -218.245884 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -65.949 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: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -645.118907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.118907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.118907 (E_RNA) where: Base-Base interactions energy: -441.883 where: short stacking energy: -200.665 Base-Backbone interact. energy: -0.433 local terms energy: -202.802920 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -57.905 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: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -620.111032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.111032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.111032 (E_RNA) where: Base-Base interactions energy: -427.707 where: short stacking energy: -178.762 Base-Backbone interact. energy: 0.415 local terms energy: -192.818681 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -582.275217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.275217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.275217 (E_RNA) where: Base-Base interactions energy: -393.884 where: short stacking energy: -174.897 Base-Backbone interact. energy: -0.825 local terms energy: -187.566447 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -573.739785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.739785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.739785 (E_RNA) where: Base-Base interactions energy: -392.182 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.891 local terms energy: -180.666600 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -39.129 flat angles C4'-P-C4' energy: -39.615 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -378.098717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.098717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.098717 (E_RNA) where: Base-Base interactions energy: -227.100 where: short stacking energy: -114.208 Base-Backbone interact. energy: 2.758 local terms energy: -153.756977 where: bonds (distance) C4'-P energy: -36.636 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -452.366889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.366889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.366889 (E_RNA) where: Base-Base interactions energy: -292.935 where: short stacking energy: -136.227 Base-Backbone interact. energy: 2.167 local terms energy: -161.599147 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -235.308387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.308387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.308387 (E_RNA) where: Base-Base interactions energy: -109.910 where: short stacking energy: -66.398 Base-Backbone interact. energy: -2.091 local terms energy: -123.307465 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: 0.105 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: 385 Temperature: 1.350000 Total energy: -178.574901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.574901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.574901 (E_RNA) where: Base-Base interactions energy: -51.795 where: short stacking energy: -43.695 Base-Backbone interact. energy: -0.786 local terms energy: -125.993846 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -21.009 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: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -728.624948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.624948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.624948 (E_RNA) where: Base-Base interactions energy: -511.467 where: short stacking energy: -210.018 Base-Backbone interact. energy: -0.426 local terms energy: -216.732854 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -58.166 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: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -707.691510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.691510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.691510 (E_RNA) where: Base-Base interactions energy: -481.367 where: short stacking energy: -204.106 Base-Backbone interact. energy: 0.471 local terms energy: -226.795313 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -33.224 tors. eta vs tors. theta energy: -65.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -647.170361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.170361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.170361 (E_RNA) where: Base-Base interactions energy: -432.571 where: short stacking energy: -196.554 Base-Backbone interact. energy: -0.279 local terms energy: -214.321083 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -59.701 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: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -643.499937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.499937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.499937 (E_RNA) where: Base-Base interactions energy: -443.671 where: short stacking energy: -210.312 Base-Backbone interact. energy: -1.380 local terms energy: -198.449609 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -38.575 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -59.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -572.921986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.921986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.921986 (E_RNA) where: Base-Base interactions energy: -382.113 where: short stacking energy: -171.691 Base-Backbone interact. energy: -0.483 local terms energy: -190.326627 where: bonds (distance) C4'-P energy: -36.805 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -579.864621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.864621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.864621 (E_RNA) where: Base-Base interactions energy: -408.036 where: short stacking energy: -165.123 Base-Backbone interact. energy: 1.416 local terms energy: -173.244277 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -473.234666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.234666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.234666 (E_RNA) where: Base-Base interactions energy: -288.491 where: short stacking energy: -142.640 Base-Backbone interact. energy: -0.233 local terms energy: -184.510463 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -34.804 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: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -389.036848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.036848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.036848 (E_RNA) where: Base-Base interactions energy: -242.602 where: short stacking energy: -121.102 Base-Backbone interact. energy: -1.742 local terms energy: -144.692974 where: bonds (distance) C4'-P energy: -32.493 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -268.113969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.113969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.113969 (E_RNA) where: Base-Base interactions energy: -139.721 where: short stacking energy: -91.865 Base-Backbone interact. energy: -0.345 local terms energy: -128.047965 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -22.817 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: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -176.448840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.448840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.448840 (E_RNA) where: Base-Base interactions energy: -79.264 where: short stacking energy: -53.260 Base-Backbone interact. energy: 1.071 local terms energy: -98.255835 where: bonds (distance) C4'-P energy: -34.637 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: 3.133 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: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -743.296262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.296262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.296262 (E_RNA) where: Base-Base interactions energy: -505.307 where: short stacking energy: -218.655 Base-Backbone interact. energy: -2.002 local terms energy: -235.987099 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -47.479 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -62.173 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: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -695.382647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.382647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.382647 (E_RNA) where: Base-Base interactions energy: -470.174 where: short stacking energy: -216.901 Base-Backbone interact. energy: -0.454 local terms energy: -224.754935 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -36.419 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -66.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -652.436516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.436516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.436516 (E_RNA) where: Base-Base interactions energy: -451.549 where: short stacking energy: -197.102 Base-Backbone interact. energy: -0.216 local terms energy: -200.671721 where: bonds (distance) C4'-P energy: -32.577 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -57.920 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: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -641.998152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.998152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.998152 (E_RNA) where: Base-Base interactions energy: -439.710 where: short stacking energy: -190.825 Base-Backbone interact. energy: -0.548 local terms energy: -201.740758 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -63.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -594.032788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.032788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.032788 (E_RNA) where: Base-Base interactions energy: -396.279 where: short stacking energy: -169.350 Base-Backbone interact. energy: -1.716 local terms energy: -196.038166 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -38.159 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -564.159819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.159819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.159819 (E_RNA) where: Base-Base interactions energy: -406.595 where: short stacking energy: -169.166 Base-Backbone interact. energy: -1.627 local terms energy: -155.937205 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -501.067883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.067883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.067883 (E_RNA) where: Base-Base interactions energy: -321.241 where: short stacking energy: -152.468 Base-Backbone interact. energy: -0.664 local terms energy: -179.163213 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -38.299 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -33.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -362.786455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.786455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.786455 (E_RNA) where: Base-Base interactions energy: -241.883 where: short stacking energy: -119.789 Base-Backbone interact. energy: 5.641 local terms energy: -126.544160 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -15.089 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: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -270.588892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.588892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.588892 (E_RNA) where: Base-Base interactions energy: -141.813 where: short stacking energy: -92.949 Base-Backbone interact. energy: 4.426 local terms energy: -133.201934 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -6.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -178.888312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.888312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.888312 (E_RNA) where: Base-Base interactions energy: -68.298 where: short stacking energy: -60.787 Base-Backbone interact. energy: -0.612 local terms energy: -109.978169 where: bonds (distance) C4'-P energy: -29.093 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: 1.061 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: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -717.004180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.004180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.004180 (E_RNA) where: Base-Base interactions energy: -492.202 where: short stacking energy: -203.865 Base-Backbone interact. energy: -1.789 local terms energy: -223.012649 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -55.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -709.263606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.263606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.263606 (E_RNA) where: Base-Base interactions energy: -480.890 where: short stacking energy: -218.029 Base-Backbone interact. energy: -1.383 local terms energy: -226.991406 where: bonds (distance) C4'-P energy: -44.633 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -66.036 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: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -638.143659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.143659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.143659 (E_RNA) where: Base-Base interactions energy: -433.288 where: short stacking energy: -190.447 Base-Backbone interact. energy: -0.286 local terms energy: -204.569757 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -639.948750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.948750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.948750 (E_RNA) where: Base-Base interactions energy: -428.071 where: short stacking energy: -182.276 Base-Backbone interact. energy: -0.224 local terms energy: -211.653924 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -55.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -574.895518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.895518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.895518 (E_RNA) where: Base-Base interactions energy: -397.056 where: short stacking energy: -170.977 Base-Backbone interact. energy: -0.476 local terms energy: -177.363875 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -571.659739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.659739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.659739 (E_RNA) where: Base-Base interactions energy: -396.915 where: short stacking energy: -169.314 Base-Backbone interact. energy: 3.356 local terms energy: -178.101075 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -25.049 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: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -512.458482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.458482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.458482 (E_RNA) where: Base-Base interactions energy: -332.688 where: short stacking energy: -146.446 Base-Backbone interact. energy: -1.363 local terms energy: -178.407518 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -373.388249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.388249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.388249 (E_RNA) where: Base-Base interactions energy: -226.653 where: short stacking energy: -109.487 Base-Backbone interact. energy: 2.149 local terms energy: -148.883870 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -24.091 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: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -266.541948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.541948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.541948 (E_RNA) where: Base-Base interactions energy: -131.014 where: short stacking energy: -78.233 Base-Backbone interact. energy: -1.437 local terms energy: -134.091104 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -37.103 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -9.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -210.118962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.118962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.118962 (E_RNA) where: Base-Base interactions energy: -79.923 where: short stacking energy: -55.166 Base-Backbone interact. energy: -0.971 local terms energy: -129.224860 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -35.526 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -20.118 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: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -717.289623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.289623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.289623 (E_RNA) where: Base-Base interactions energy: -491.436 where: short stacking energy: -201.868 Base-Backbone interact. energy: -2.837 local terms energy: -223.016656 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -59.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -704.232673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.232673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.232673 (E_RNA) where: Base-Base interactions energy: -482.087 where: short stacking energy: -218.069 Base-Backbone interact. energy: -0.643 local terms energy: -221.502589 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -67.251 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: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -642.404188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.404188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.404188 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -183.837 Base-Backbone interact. energy: -0.437 local terms energy: -210.043041 where: bonds (distance) C4'-P energy: -42.158 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -56.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -614.546371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.546371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.546371 (E_RNA) where: Base-Base interactions energy: -411.943 where: short stacking energy: -170.660 Base-Backbone interact. energy: -2.808 local terms energy: -199.795357 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -44.544 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: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -633.648865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.648865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.648865 (E_RNA) where: Base-Base interactions energy: -434.278 where: short stacking energy: -176.314 Base-Backbone interact. energy: -0.108 local terms energy: -199.263264 where: bonds (distance) C4'-P energy: -33.333 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -56.878 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: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -603.475132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.475132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.475132 (E_RNA) where: Base-Base interactions energy: -417.407 where: short stacking energy: -175.555 Base-Backbone interact. energy: -1.412 local terms energy: -184.656172 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -502.116015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.116015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.116015 (E_RNA) where: Base-Base interactions energy: -329.979 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.311 local terms energy: -171.826660 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -376.396147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.396147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.396147 (E_RNA) where: Base-Base interactions energy: -218.708 where: short stacking energy: -97.633 Base-Backbone interact. energy: 0.885 local terms energy: -158.573160 where: bonds (distance) C4'-P energy: -37.076 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -14.070 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: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -272.156909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.156909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.156909 (E_RNA) where: Base-Base interactions energy: -144.997 where: short stacking energy: -70.510 Base-Backbone interact. energy: -0.656 local terms energy: -126.503399 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -15.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -215.640959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.640959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.640959 (E_RNA) where: Base-Base interactions energy: -107.417 where: short stacking energy: -67.840 Base-Backbone interact. energy: 0.105 local terms energy: -108.328608 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -34.766 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: 1.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -722.259214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.259214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.259214 (E_RNA) where: Base-Base interactions energy: -499.448 where: short stacking energy: -210.967 Base-Backbone interact. energy: -2.017 local terms energy: -220.793755 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -62.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -695.691726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.691726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.691726 (E_RNA) where: Base-Base interactions energy: -475.178 where: short stacking energy: -215.936 Base-Backbone interact. energy: -0.033 local terms energy: -220.480036 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -45.422 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -66.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -634.979618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.979618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.979618 (E_RNA) where: Base-Base interactions energy: -435.479 where: short stacking energy: -192.477 Base-Backbone interact. energy: 0.678 local terms energy: -200.178449 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -53.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -598.514673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.514673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.514673 (E_RNA) where: Base-Base interactions energy: -411.841 where: short stacking energy: -179.971 Base-Backbone interact. energy: 0.454 local terms energy: -187.126793 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -631.783045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.783045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.783045 (E_RNA) where: Base-Base interactions energy: -423.622 where: short stacking energy: -177.875 Base-Backbone interact. energy: -0.231 local terms energy: -207.929626 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -46.468 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -54.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -600.414392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.414392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.414392 (E_RNA) where: Base-Base interactions energy: -426.474 where: short stacking energy: -188.250 Base-Backbone interact. energy: 1.855 local terms energy: -175.795082 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -36.476 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -49.661 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: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -490.713973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.713973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.713973 (E_RNA) where: Base-Base interactions energy: -323.486 where: short stacking energy: -152.276 Base-Backbone interact. energy: -0.208 local terms energy: -167.020022 where: bonds (distance) C4'-P energy: -34.920 bonds (distance) P-C4' energy: -39.766 flat angles C4'-P-C4' energy: -37.824 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -45.533 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: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -375.008062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.008062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.008062 (E_RNA) where: Base-Base interactions energy: -238.824 where: short stacking energy: -109.248 Base-Backbone interact. energy: -0.838 local terms energy: -135.345952 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -13.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -259.306655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.306655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.306655 (E_RNA) where: Base-Base interactions energy: -132.044 where: short stacking energy: -76.743 Base-Backbone interact. energy: 1.983 local terms energy: -129.245077 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -26.778 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: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -191.891934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.891934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.891934 (E_RNA) where: Base-Base interactions energy: -73.805 where: short stacking energy: -67.505 Base-Backbone interact. energy: -1.335 local terms energy: -116.752227 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: 0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -711.419268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.419268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.419268 (E_RNA) where: Base-Base interactions energy: -503.798 where: short stacking energy: -197.184 Base-Backbone interact. energy: -1.544 local terms energy: -206.077086 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -56.566 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: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -698.654626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.654626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.654626 (E_RNA) where: Base-Base interactions energy: -479.923 where: short stacking energy: -217.632 Base-Backbone interact. energy: -0.829 local terms energy: -217.903102 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -63.667 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: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -645.426406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.426406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.426406 (E_RNA) where: Base-Base interactions energy: -432.331 where: short stacking energy: -199.277 Base-Backbone interact. energy: -0.455 local terms energy: -212.640186 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -57.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -617.173526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.173526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.173526 (E_RNA) where: Base-Base interactions energy: -425.955 where: short stacking energy: -185.414 Base-Backbone interact. energy: -0.320 local terms energy: -190.898471 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -46.179 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: 391 Temperature: 1.100000 Total energy: -581.733488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.733488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.733488 (E_RNA) where: Base-Base interactions energy: -394.932 where: short stacking energy: -172.426 Base-Backbone interact. energy: -0.374 local terms energy: -186.427036 where: bonds (distance) C4'-P energy: -37.080 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -37.933 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -591.408682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.408682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.408682 (E_RNA) where: Base-Base interactions energy: -404.739 where: short stacking energy: -182.262 Base-Backbone interact. energy: 2.995 local terms energy: -189.664194 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -36.441 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -56.626 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: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -505.787438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.787438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.787438 (E_RNA) where: Base-Base interactions energy: -335.099 where: short stacking energy: -152.828 Base-Backbone interact. energy: -0.322 local terms energy: -170.366909 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -405.902860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.902860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.902860 (E_RNA) where: Base-Base interactions energy: -251.518 where: short stacking energy: -131.378 Base-Backbone interact. energy: -2.798 local terms energy: -151.587037 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -25.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -295.139627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.139627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.139627 (E_RNA) where: Base-Base interactions energy: -160.910 where: short stacking energy: -90.871 Base-Backbone interact. energy: 3.390 local terms energy: -137.620252 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -15.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -196.332175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.332175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.332175 (E_RNA) where: Base-Base interactions energy: -84.559 where: short stacking energy: -56.200 Base-Backbone interact. energy: -1.048 local terms energy: -110.725203 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -5.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -732.266211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.266211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.266211 (E_RNA) where: Base-Base interactions energy: -501.953 where: short stacking energy: -206.605 Base-Backbone interact. energy: -2.303 local terms energy: -228.010083 where: bonds (distance) C4'-P energy: -42.496 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -63.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -701.591630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.591630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.591630 (E_RNA) where: Base-Base interactions energy: -472.550 where: short stacking energy: -200.129 Base-Backbone interact. energy: -3.285 local terms energy: -225.756052 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -60.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -662.452699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.452699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.452699 (E_RNA) where: Base-Base interactions energy: -459.886 where: short stacking energy: -204.623 Base-Backbone interact. energy: 0.025 local terms energy: -202.591856 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -37.527 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -60.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -642.516104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.516104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.516104 (E_RNA) where: Base-Base interactions energy: -427.188 where: short stacking energy: -180.938 Base-Backbone interact. energy: -0.537 local terms energy: -214.790370 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -57.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -594.474584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.474584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.474584 (E_RNA) where: Base-Base interactions energy: -400.527 where: short stacking energy: -183.472 Base-Backbone interact. energy: 2.465 local terms energy: -196.412112 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -56.071 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: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -564.991455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.991455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.991455 (E_RNA) where: Base-Base interactions energy: -389.355 where: short stacking energy: -156.454 Base-Backbone interact. energy: -1.097 local terms energy: -174.539366 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -484.179842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.179842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.179842 (E_RNA) where: Base-Base interactions energy: -315.006 where: short stacking energy: -147.167 Base-Backbone interact. energy: -0.647 local terms energy: -168.527188 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -360.398378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.398378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.398378 (E_RNA) where: Base-Base interactions energy: -210.902 where: short stacking energy: -113.794 Base-Backbone interact. energy: -1.240 local terms energy: -148.256708 where: bonds (distance) C4'-P energy: -38.544 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -21.633 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: 392 Temperature: 1.300000 Total energy: -273.212219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.212219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.212219 (E_RNA) where: Base-Base interactions energy: -133.557 where: short stacking energy: -84.829 Base-Backbone interact. energy: -1.722 local terms energy: -137.933694 where: bonds (distance) C4'-P energy: -36.399 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -14.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -207.320060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.320060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.320060 (E_RNA) where: Base-Base interactions energy: -87.852 where: short stacking energy: -66.507 Base-Backbone interact. energy: -1.216 local terms energy: -118.252135 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -719.926142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.926142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.926142 (E_RNA) where: Base-Base interactions energy: -493.852 where: short stacking energy: -209.023 Base-Backbone interact. energy: -1.451 local terms energy: -224.623078 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -30.771 tors. eta vs tors. theta energy: -60.690 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: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -702.574926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.574926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.574926 (E_RNA) where: Base-Base interactions energy: -483.282 where: short stacking energy: -216.764 Base-Backbone interact. energy: 2.808 local terms energy: -222.100449 where: bonds (distance) C4'-P energy: -41.929 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -60.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -668.006112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.006112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.006112 (E_RNA) where: Base-Base interactions energy: -460.807 where: short stacking energy: -191.874 Base-Backbone interact. energy: -0.982 local terms energy: -206.216820 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -35.056 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -56.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -629.358097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.358097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.358097 (E_RNA) where: Base-Base interactions energy: -426.735 where: short stacking energy: -189.872 Base-Backbone interact. energy: -0.099 local terms energy: -202.524889 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -55.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -604.028311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.028311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.028311 (E_RNA) where: Base-Base interactions energy: -411.907 where: short stacking energy: -181.642 Base-Backbone interact. energy: -1.173 local terms energy: -190.948061 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -40.461 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -52.593 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: 393 Temperature: 1.150000 Total energy: -555.602795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.602795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.602795 (E_RNA) where: Base-Base interactions energy: -383.879 where: short stacking energy: -168.180 Base-Backbone interact. energy: -2.008 local terms energy: -169.715941 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -497.442155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.442155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.442155 (E_RNA) where: Base-Base interactions energy: -332.386 where: short stacking energy: -152.316 Base-Backbone interact. energy: -0.717 local terms energy: -164.338682 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -391.537428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.537428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.537428 (E_RNA) where: Base-Base interactions energy: -238.349 where: short stacking energy: -120.599 Base-Backbone interact. energy: -0.381 local terms energy: -152.808150 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -15.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -285.711787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.711787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.711787 (E_RNA) where: Base-Base interactions energy: -147.696 where: short stacking energy: -101.365 Base-Backbone interact. energy: -1.339 local terms energy: -136.676629 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -21.700 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: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -180.803198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.803198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.803198 (E_RNA) where: Base-Base interactions energy: -65.851 where: short stacking energy: -59.063 Base-Backbone interact. energy: 0.222 local terms energy: -115.174254 where: bonds (distance) C4'-P energy: -37.270 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -3.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -690.088514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.088514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.088514 (E_RNA) where: Base-Base interactions energy: -470.558 where: short stacking energy: -215.404 Base-Backbone interact. energy: -0.312 local terms energy: -219.219040 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -63.988 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: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -711.483800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.483800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.483800 (E_RNA) where: Base-Base interactions energy: -483.120 where: short stacking energy: -202.141 Base-Backbone interact. energy: -1.195 local terms energy: -227.168185 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -60.449 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: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -650.855624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.855624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.855624 (E_RNA) where: Base-Base interactions energy: -449.870 where: short stacking energy: -193.069 Base-Backbone interact. energy: 0.651 local terms energy: -201.636638 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -55.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -651.685449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.685449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.685449 (E_RNA) where: Base-Base interactions energy: -438.128 where: short stacking energy: -191.041 Base-Backbone interact. energy: 0.314 local terms energy: -213.871001 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -61.165 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: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -586.738929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.738929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.738929 (E_RNA) where: Base-Base interactions energy: -392.897 where: short stacking energy: -173.187 Base-Backbone interact. energy: -1.042 local terms energy: -192.800084 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -533.311858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.311858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.311858 (E_RNA) where: Base-Base interactions energy: -372.833 where: short stacking energy: -145.801 Base-Backbone interact. energy: -0.028 local terms energy: -160.450221 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -404.157875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.157875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.157875 (E_RNA) where: Base-Base interactions energy: -254.008 where: short stacking energy: -114.373 Base-Backbone interact. energy: 1.159 local terms energy: -151.309111 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -34.693 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -454.492767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.492767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.492767 (E_RNA) where: Base-Base interactions energy: -285.425 where: short stacking energy: -139.121 Base-Backbone interact. energy: -1.414 local terms energy: -167.654558 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -38.804 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -230.342980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.342980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.342980 (E_RNA) where: Base-Base interactions energy: -103.319 where: short stacking energy: -63.881 Base-Backbone interact. energy: -0.905 local terms energy: -126.119271 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -2.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -251.570302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.570302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.570302 (E_RNA) where: Base-Base interactions energy: -133.727 where: short stacking energy: -75.389 Base-Backbone interact. energy: 1.682 local terms energy: -119.525124 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -11.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -691.331048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.331048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.331048 (E_RNA) where: Base-Base interactions energy: -464.498 where: short stacking energy: -212.307 Base-Backbone interact. energy: -0.644 local terms energy: -226.188300 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -61.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -700.835405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.835405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.835405 (E_RNA) where: Base-Base interactions energy: -497.101 where: short stacking energy: -182.840 Base-Backbone interact. energy: 0.320 local terms energy: -204.055194 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -36.770 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -649.854510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.854510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.854510 (E_RNA) where: Base-Base interactions energy: -454.073 where: short stacking energy: -199.890 Base-Backbone interact. energy: -1.219 local terms energy: -194.562711 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -39.319 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -642.570417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.570417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.570417 (E_RNA) where: Base-Base interactions energy: -429.090 where: short stacking energy: -192.189 Base-Backbone interact. energy: -0.620 local terms energy: -212.860853 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -40.409 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -56.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -603.774772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.774772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.774772 (E_RNA) where: Base-Base interactions energy: -411.619 where: short stacking energy: -172.706 Base-Backbone interact. energy: 0.568 local terms energy: -192.724452 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -39.918 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -44.414 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: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -547.196281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.196281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.196281 (E_RNA) where: Base-Base interactions energy: -373.193 where: short stacking energy: -159.655 Base-Backbone interact. energy: -0.550 local terms energy: -173.453399 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -33.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -394.097490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.097490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.097490 (E_RNA) where: Base-Base interactions energy: -230.000 where: short stacking energy: -111.557 Base-Backbone interact. energy: -0.308 local terms energy: -163.790296 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -41.354 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -433.895920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.895920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.895920 (E_RNA) where: Base-Base interactions energy: -272.905 where: short stacking energy: -122.736 Base-Backbone interact. energy: -0.976 local terms energy: -160.014245 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -30.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -212.947252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.947252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.947252 (E_RNA) where: Base-Base interactions energy: -84.213 where: short stacking energy: -71.770 Base-Backbone interact. energy: 0.248 local terms energy: -128.981383 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -12.973 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: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -238.034863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.034863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.034863 (E_RNA) where: Base-Base interactions energy: -114.821 where: short stacking energy: -63.959 Base-Backbone interact. energy: 0.722 local terms energy: -123.935018 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -48.969 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: 4.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -711.919469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.919469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.919469 (E_RNA) where: Base-Base interactions energy: -498.765 where: short stacking energy: -199.259 Base-Backbone interact. energy: -0.164 local terms energy: -212.990357 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -53.764 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: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -680.889296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.889296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.889296 (E_RNA) where: Base-Base interactions energy: -448.574 where: short stacking energy: -213.760 Base-Backbone interact. energy: -1.151 local terms energy: -231.164424 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -63.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -670.073216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.073216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.073216 (E_RNA) where: Base-Base interactions energy: -463.220 where: short stacking energy: -200.273 Base-Backbone interact. energy: -1.099 local terms energy: -205.753785 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -60.337 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: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -620.364924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.364924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.364924 (E_RNA) where: Base-Base interactions energy: -423.349 where: short stacking energy: -191.313 Base-Backbone interact. energy: -0.423 local terms energy: -196.593433 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -59.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -594.232971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.232971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.232971 (E_RNA) where: Base-Base interactions energy: -408.469 where: short stacking energy: -178.665 Base-Backbone interact. energy: 0.786 local terms energy: -186.549693 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -570.442788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.442788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.442788 (E_RNA) where: Base-Base interactions energy: -389.509 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.850 local terms energy: -180.084216 where: bonds (distance) C4'-P energy: -33.306 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -38.706 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -43.272 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: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -463.601605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.601605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.601605 (E_RNA) where: Base-Base interactions energy: -289.534 where: short stacking energy: -138.606 Base-Backbone interact. energy: -0.135 local terms energy: -173.932832 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -388.046984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.046984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.046984 (E_RNA) where: Base-Base interactions energy: -238.240 where: short stacking energy: -117.769 Base-Backbone interact. energy: -0.168 local terms energy: -149.639153 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -17.200 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: 396 Temperature: 1.300000 Total energy: -281.220955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.220955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.220955 (E_RNA) where: Base-Base interactions energy: -146.701 where: short stacking energy: -82.154 Base-Backbone interact. energy: -0.415 local terms energy: -134.105062 where: bonds (distance) C4'-P energy: -34.917 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -10.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -170.514952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.514952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.514952 (E_RNA) where: Base-Base interactions energy: -58.341 where: short stacking energy: -40.482 Base-Backbone interact. energy: -2.287 local terms energy: -109.886249 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: 6.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -723.680696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.680696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.680696 (E_RNA) where: Base-Base interactions energy: -498.568 where: short stacking energy: -202.819 Base-Backbone interact. energy: -0.932 local terms energy: -224.180257 where: bonds (distance) C4'-P energy: -39.975 bonds (distance) P-C4' energy: -36.061 flat angles C4'-P-C4' energy: -49.522 flat angles P-C4'-P energy: -35.136 tors. eta vs tors. theta energy: -63.486 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: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -692.482548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.482548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.482548 (E_RNA) where: Base-Base interactions energy: -463.476 where: short stacking energy: -217.601 Base-Backbone interact. energy: 0.971 local terms energy: -229.977380 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -66.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -651.816872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.816872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.816872 (E_RNA) where: Base-Base interactions energy: -437.776 where: short stacking energy: -182.917 Base-Backbone interact. energy: -0.478 local terms energy: -213.562648 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -56.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -624.976637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.976637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.976637 (E_RNA) where: Base-Base interactions energy: -434.491 where: short stacking energy: -190.786 Base-Backbone interact. energy: 0.425 local terms energy: -190.910630 where: bonds (distance) C4'-P energy: -37.840 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -43.450 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -54.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -568.429355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.429355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.429355 (E_RNA) where: Base-Base interactions energy: -383.293 where: short stacking energy: -180.067 Base-Backbone interact. energy: -0.476 local terms energy: -184.659885 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -32.048 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -550.716983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.716983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.716983 (E_RNA) where: Base-Base interactions energy: -380.602 where: short stacking energy: -162.419 Base-Backbone interact. energy: -1.116 local terms energy: -168.999675 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -36.316 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -34.727 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: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -509.633025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.633025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.633025 (E_RNA) where: Base-Base interactions energy: -328.902 where: short stacking energy: -172.135 Base-Backbone interact. energy: 0.891 local terms energy: -181.622248 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -45.899 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: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -401.451269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.451269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.451269 (E_RNA) where: Base-Base interactions energy: -243.509 where: short stacking energy: -121.824 Base-Backbone interact. energy: -0.051 local terms energy: -157.892124 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -41.825 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -21.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -253.662059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.662059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.662059 (E_RNA) where: Base-Base interactions energy: -125.599 where: short stacking energy: -73.935 Base-Backbone interact. energy: -0.208 local terms energy: -127.855008 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -6.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -182.040477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.040477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.040477 (E_RNA) where: Base-Base interactions energy: -64.071 where: short stacking energy: -59.389 Base-Backbone interact. energy: 0.143 local terms energy: -118.112528 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -4.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -721.127954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.127954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.127954 (E_RNA) where: Base-Base interactions energy: -489.891 where: short stacking energy: -207.124 Base-Backbone interact. energy: -0.630 local terms energy: -230.606880 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -56.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -663.850137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.850137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.850137 (E_RNA) where: Base-Base interactions energy: -453.555 where: short stacking energy: -203.378 Base-Backbone interact. energy: -1.110 local terms energy: -209.185539 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -62.834 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: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -652.894891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.894891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.894891 (E_RNA) where: Base-Base interactions energy: -426.521 where: short stacking energy: -208.150 Base-Backbone interact. energy: -0.316 local terms energy: -226.058001 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -65.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -645.683027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.683027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.683027 (E_RNA) where: Base-Base interactions energy: -441.300 where: short stacking energy: -187.428 Base-Backbone interact. energy: -0.057 local terms energy: -204.326051 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -55.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -594.043485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.043485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.043485 (E_RNA) where: Base-Base interactions energy: -411.616 where: short stacking energy: -166.878 Base-Backbone interact. energy: -1.071 local terms energy: -181.356875 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -36.765 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -41.504 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: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -565.109460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.109460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.109460 (E_RNA) where: Base-Base interactions energy: -370.639 where: short stacking energy: -167.697 Base-Backbone interact. energy: 0.333 local terms energy: -194.804093 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -42.943 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: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -520.767974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.767974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.767974 (E_RNA) where: Base-Base interactions energy: -340.499 where: short stacking energy: -134.578 Base-Backbone interact. energy: -1.075 local terms energy: -179.194195 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -25.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -405.029138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.029138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.029138 (E_RNA) where: Base-Base interactions energy: -251.883 where: short stacking energy: -123.486 Base-Backbone interact. energy: -0.314 local terms energy: -152.832107 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -26.193 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: 398 Temperature: 1.300000 Total energy: -267.133383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.133383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.133383 (E_RNA) where: Base-Base interactions energy: -121.247 where: short stacking energy: -68.121 Base-Backbone interact. energy: 0.479 local terms energy: -146.366289 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -11.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -187.506509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.506509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.506509 (E_RNA) where: Base-Base interactions energy: -75.641 where: short stacking energy: -62.596 Base-Backbone interact. energy: -1.269 local terms energy: -110.597156 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: 5.263 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: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -714.511124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.511124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.511124 (E_RNA) where: Base-Base interactions energy: -507.360 where: short stacking energy: -204.821 Base-Backbone interact. energy: -0.239 local terms energy: -206.912292 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -53.874 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: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -675.001982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.001982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.001982 (E_RNA) where: Base-Base interactions energy: -464.364 where: short stacking energy: -197.979 Base-Backbone interact. energy: -1.780 local terms energy: -208.857417 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -55.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -683.680505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.680505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.680505 (E_RNA) where: Base-Base interactions energy: -460.059 where: short stacking energy: -215.224 Base-Backbone interact. energy: -0.720 local terms energy: -222.901856 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -62.745 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: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -639.299953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.299953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.299953 (E_RNA) where: Base-Base interactions energy: -431.698 where: short stacking energy: -185.166 Base-Backbone interact. energy: -0.561 local terms energy: -207.040679 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -54.918 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: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -571.530960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.530960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.530960 (E_RNA) where: Base-Base interactions energy: -395.643 where: short stacking energy: -187.351 Base-Backbone interact. energy: 4.637 local terms energy: -180.524261 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -573.831478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.831478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.831478 (E_RNA) where: Base-Base interactions energy: -400.330 where: short stacking energy: -174.940 Base-Backbone interact. energy: 0.243 local terms energy: -173.743943 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -527.621725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.621725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.621725 (E_RNA) where: Base-Base interactions energy: -366.020 where: short stacking energy: -144.710 Base-Backbone interact. energy: -0.944 local terms energy: -160.658048 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -396.317699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.317699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.317699 (E_RNA) where: Base-Base interactions energy: -239.087 where: short stacking energy: -114.053 Base-Backbone interact. energy: 1.136 local terms energy: -158.366062 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -29.929 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: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -229.770032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.770032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.770032 (E_RNA) where: Base-Base interactions energy: -98.023 where: short stacking energy: -66.958 Base-Backbone interact. energy: -0.707 local terms energy: -131.039688 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -0.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -192.087441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.087441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.087441 (E_RNA) where: Base-Base interactions energy: -74.099 where: short stacking energy: -62.515 Base-Backbone interact. energy: 0.436 local terms energy: -118.424790 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -16.438 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: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -699.425424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.425424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.425424 (E_RNA) where: Base-Base interactions energy: -468.131 where: short stacking energy: -210.310 Base-Backbone interact. energy: -0.124 local terms energy: -231.170544 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -62.750 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: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -704.841405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.841405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.841405 (E_RNA) where: Base-Base interactions energy: -488.432 where: short stacking energy: -201.270 Base-Backbone interact. energy: -1.561 local terms energy: -214.848402 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -54.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -670.402490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.402490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.402490 (E_RNA) where: Base-Base interactions energy: -445.077 where: short stacking energy: -221.072 Base-Backbone interact. energy: -0.363 local terms energy: -224.962533 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -65.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -627.157675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.157675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.157675 (E_RNA) where: Base-Base interactions energy: -431.608 where: short stacking energy: -181.047 Base-Backbone interact. energy: -1.011 local terms energy: -194.539469 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -561.966477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.966477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.966477 (E_RNA) where: Base-Base interactions energy: -376.745 where: short stacking energy: -180.227 Base-Backbone interact. energy: -1.067 local terms energy: -184.154657 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -37.052 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -43.749 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: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -551.622719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.622719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.622719 (E_RNA) where: Base-Base interactions energy: -363.601 where: short stacking energy: -164.166 Base-Backbone interact. energy: 0.449 local terms energy: -188.470724 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -519.139357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.139357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.139357 (E_RNA) where: Base-Base interactions energy: -365.221 where: short stacking energy: -160.228 Base-Backbone interact. energy: -1.292 local terms energy: -152.626428 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -33.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -397.894709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.894709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.894709 (E_RNA) where: Base-Base interactions energy: -254.513 where: short stacking energy: -141.217 Base-Backbone interact. energy: -0.166 local terms energy: -143.216075 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -40.507 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -223.295962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.295962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.295962 (E_RNA) where: Base-Base interactions energy: -89.538 where: short stacking energy: -55.524 Base-Backbone interact. energy: -0.317 local terms energy: -133.440176 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -37.555 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -1.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -222.268060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.268060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.268060 (E_RNA) where: Base-Base interactions energy: -122.574 where: short stacking energy: -63.830 Base-Backbone interact. energy: 0.737 local terms energy: -100.431659 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -689.729557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.729557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.729557 (E_RNA) where: Base-Base interactions energy: -465.218 where: short stacking energy: -215.138 Base-Backbone interact. energy: -0.926 local terms energy: -223.584778 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -62.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -710.445090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.445090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.445090 (E_RNA) where: Base-Base interactions energy: -484.591 where: short stacking energy: -196.342 Base-Backbone interact. energy: -1.475 local terms energy: -224.379255 where: bonds (distance) C4'-P energy: -42.932 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -55.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -626.846610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.846610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.846610 (E_RNA) where: Base-Base interactions energy: -428.130 where: short stacking energy: -208.817 Base-Backbone interact. energy: -0.270 local terms energy: -198.446303 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -56.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -614.020126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.020126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.020126 (E_RNA) where: Base-Base interactions energy: -412.459 where: short stacking energy: -182.993 Base-Backbone interact. energy: 0.162 local terms energy: -201.723048 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -36.251 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -28.999 tors. eta vs tors. theta energy: -54.891 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: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -581.984677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.984677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.984677 (E_RNA) where: Base-Base interactions energy: -386.193 where: short stacking energy: -184.955 Base-Backbone interact. energy: -0.544 local terms energy: -195.247488 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -52.438 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: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -554.324509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.324509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.324509 (E_RNA) where: Base-Base interactions energy: -380.065 where: short stacking energy: -154.698 Base-Backbone interact. energy: -1.558 local terms energy: -172.701456 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -36.995 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: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -495.971999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.971999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.971999 (E_RNA) where: Base-Base interactions energy: -336.238 where: short stacking energy: -153.694 Base-Backbone interact. energy: 0.246 local terms energy: -159.979533 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -21.595 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: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -364.334363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.334363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.334363 (E_RNA) where: Base-Base interactions energy: -222.685 where: short stacking energy: -100.495 Base-Backbone interact. energy: 0.546 local terms energy: -142.196196 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -17.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -230.219246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.219246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.219246 (E_RNA) where: Base-Base interactions energy: -111.854 where: short stacking energy: -59.623 Base-Backbone interact. energy: 1.642 local terms energy: -120.007834 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: 4.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -233.365483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.365483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.365483 (E_RNA) where: Base-Base interactions energy: -125.426 where: short stacking energy: -74.000 Base-Backbone interact. energy: 0.361 local terms energy: -108.300247 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -730.120248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.120248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.120248 (E_RNA) where: Base-Base interactions energy: -512.017 where: short stacking energy: -213.913 Base-Backbone interact. energy: -1.678 local terms energy: -216.425125 where: bonds (distance) C4'-P energy: -36.508 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -56.508 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: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -692.075728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.075728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.075728 (E_RNA) where: Base-Base interactions energy: -468.369 where: short stacking energy: -219.812 Base-Backbone interact. energy: -1.899 local terms energy: -221.807569 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -36.574 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -63.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -681.661863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.661863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.661863 (E_RNA) where: Base-Base interactions energy: -459.247 where: short stacking energy: -216.098 Base-Backbone interact. energy: -0.395 local terms energy: -222.019712 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -60.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -655.132689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.132689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.132689 (E_RNA) where: Base-Base interactions energy: -446.346 where: short stacking energy: -200.644 Base-Backbone interact. energy: -0.550 local terms energy: -208.235908 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -53.653 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: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -560.267720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.267720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.267720 (E_RNA) where: Base-Base interactions energy: -391.692 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.537 local terms energy: -168.038847 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -562.218620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.218620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.218620 (E_RNA) where: Base-Base interactions energy: -377.858 where: short stacking energy: -158.092 Base-Backbone interact. energy: -0.301 local terms energy: -184.059758 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -524.304591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.304591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.304591 (E_RNA) where: Base-Base interactions energy: -358.411 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.471 local terms energy: -165.422251 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -398.452334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.452334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.452334 (E_RNA) where: Base-Base interactions energy: -248.267 where: short stacking energy: -115.990 Base-Backbone interact. energy: 1.299 local terms energy: -151.485039 where: bonds (distance) C4'-P energy: -31.967 bonds (distance) P-C4' energy: -36.884 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -17.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -220.062597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.062597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.062597 (E_RNA) where: Base-Base interactions energy: -97.901 where: short stacking energy: -66.298 Base-Backbone interact. energy: -0.764 local terms energy: -121.397935 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -192.090317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.090317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.090317 (E_RNA) where: Base-Base interactions energy: -87.558 where: short stacking energy: -48.126 Base-Backbone interact. energy: 1.511 local terms energy: -106.043766 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: 0.905 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: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -707.740768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.740768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.740768 (E_RNA) where: Base-Base interactions energy: -500.855 where: short stacking energy: -207.755 Base-Backbone interact. energy: 0.132 local terms energy: -207.017476 where: bonds (distance) C4'-P energy: -36.158 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -686.026294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.026294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.026294 (E_RNA) where: Base-Base interactions energy: -475.291 where: short stacking energy: -212.553 Base-Backbone interact. energy: 0.067 local terms energy: -210.802474 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -62.452 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: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -670.825845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.825845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.825845 (E_RNA) where: Base-Base interactions energy: -458.532 where: short stacking energy: -200.311 Base-Backbone interact. energy: 2.051 local terms energy: -214.345068 where: bonds (distance) C4'-P energy: -37.855 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -60.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -639.119839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.119839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.119839 (E_RNA) where: Base-Base interactions energy: -439.696 where: short stacking energy: -190.713 Base-Backbone interact. energy: -0.128 local terms energy: -199.296338 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -54.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -562.074166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.074166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.074166 (E_RNA) where: Base-Base interactions energy: -372.992 where: short stacking energy: -156.683 Base-Backbone interact. energy: -1.498 local terms energy: -187.584443 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -36.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -534.778591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.778591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.778591 (E_RNA) where: Base-Base interactions energy: -356.473 where: short stacking energy: -165.263 Base-Backbone interact. energy: 0.215 local terms energy: -178.521174 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -45.053 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: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -560.522275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.522275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.522275 (E_RNA) where: Base-Base interactions energy: -368.171 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.265 local terms energy: -192.086520 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -39.812 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -390.598714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.598714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.598714 (E_RNA) where: Base-Base interactions energy: -245.936 where: short stacking energy: -120.449 Base-Backbone interact. energy: 4.096 local terms energy: -148.758382 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -18.077 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: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -195.139317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.139317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.139317 (E_RNA) where: Base-Base interactions energy: -86.673 where: short stacking energy: -53.709 Base-Backbone interact. energy: -0.838 local terms energy: -107.628259 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: 3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -219.199006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.199006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.199006 (E_RNA) where: Base-Base interactions energy: -103.213 where: short stacking energy: -73.786 Base-Backbone interact. energy: 0.962 local terms energy: -116.947854 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -1.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -700.973017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.973017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.973017 (E_RNA) where: Base-Base interactions energy: -479.358 where: short stacking energy: -205.168 Base-Backbone interact. energy: 0.407 local terms energy: -222.022443 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -55.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -694.906329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.906329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.906329 (E_RNA) where: Base-Base interactions energy: -471.933 where: short stacking energy: -207.795 Base-Backbone interact. energy: -0.400 local terms energy: -222.573578 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -31.076 tors. eta vs tors. theta energy: -60.542 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: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -659.354088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.354088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.354088 (E_RNA) where: Base-Base interactions energy: -451.442 where: short stacking energy: -210.039 Base-Backbone interact. energy: -0.203 local terms energy: -207.708627 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -60.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -621.110292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.110292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.110292 (E_RNA) where: Base-Base interactions energy: -416.525 where: short stacking energy: -181.872 Base-Backbone interact. energy: -0.132 local terms energy: -204.453846 where: bonds (distance) C4'-P energy: -35.838 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -32.073 tors. eta vs tors. theta energy: -50.664 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: 404 Temperature: 1.100000 Total energy: -566.333992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.333992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.333992 (E_RNA) where: Base-Base interactions energy: -384.406 where: short stacking energy: -168.576 Base-Backbone interact. energy: -0.571 local terms energy: -181.356898 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -37.563 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -41.982 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: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -542.961749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.961749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.961749 (E_RNA) where: Base-Base interactions energy: -363.742 where: short stacking energy: -157.548 Base-Backbone interact. energy: -0.909 local terms energy: -178.311166 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -40.718 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: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -523.601926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.601926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.601926 (E_RNA) where: Base-Base interactions energy: -353.319 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.809 local terms energy: -169.473744 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -39.244 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: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -410.513456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.513456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.513456 (E_RNA) where: Base-Base interactions energy: -261.685 where: short stacking energy: -133.966 Base-Backbone interact. energy: 0.241 local terms energy: -149.070230 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -16.260 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: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -251.246956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.246956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.246956 (E_RNA) where: Base-Base interactions energy: -131.784 where: short stacking energy: -69.157 Base-Backbone interact. energy: 1.005 local terms energy: -120.467718 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: 5.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -201.803587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.803587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.803587 (E_RNA) where: Base-Base interactions energy: -86.133 where: short stacking energy: -58.699 Base-Backbone interact. energy: 1.814 local terms energy: -117.484612 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -36.471 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -6.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -701.473439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.473439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.473439 (E_RNA) where: Base-Base interactions energy: -490.203 where: short stacking energy: -202.562 Base-Backbone interact. energy: 0.013 local terms energy: -211.283755 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -45.059 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -55.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -685.452784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.452784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.452784 (E_RNA) where: Base-Base interactions energy: -470.922 where: short stacking energy: -220.712 Base-Backbone interact. energy: -0.130 local terms energy: -214.400470 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -48.052 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -61.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -673.808324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.808324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.808324 (E_RNA) where: Base-Base interactions energy: -456.355 where: short stacking energy: -204.557 Base-Backbone interact. energy: -0.570 local terms energy: -216.882994 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -59.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -596.322760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.322760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.322760 (E_RNA) where: Base-Base interactions energy: -407.858 where: short stacking energy: -180.316 Base-Backbone interact. energy: -0.912 local terms energy: -187.553010 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -44.498 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: 405 Temperature: 1.100000 Total energy: -569.711607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.711607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.711607 (E_RNA) where: Base-Base interactions energy: -394.795 where: short stacking energy: -176.600 Base-Backbone interact. energy: -0.435 local terms energy: -174.480901 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -541.944793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.944793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.944793 (E_RNA) where: Base-Base interactions energy: -355.349 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.462 local terms energy: -186.133887 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -537.712773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.712773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.712773 (E_RNA) where: Base-Base interactions energy: -360.123 where: short stacking energy: -162.786 Base-Backbone interact. energy: -1.073 local terms energy: -176.517132 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -398.330236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.330236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.330236 (E_RNA) where: Base-Base interactions energy: -242.163 where: short stacking energy: -128.415 Base-Backbone interact. energy: 1.241 local terms energy: -157.408850 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -255.983307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.983307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.983307 (E_RNA) where: Base-Base interactions energy: -127.624 where: short stacking energy: -80.155 Base-Backbone interact. energy: -1.218 local terms energy: -127.140676 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -6.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -217.274280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.274280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.274280 (E_RNA) where: Base-Base interactions energy: -99.864 where: short stacking energy: -66.036 Base-Backbone interact. energy: 0.236 local terms energy: -117.645890 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: 2.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -714.421187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.421187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.421187 (E_RNA) where: Base-Base interactions energy: -491.378 where: short stacking energy: -205.670 Base-Backbone interact. energy: -0.417 local terms energy: -222.625879 where: bonds (distance) C4'-P energy: -47.546 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -54.441 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: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -690.705346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.705346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.705346 (E_RNA) where: Base-Base interactions energy: -462.485 where: short stacking energy: -214.133 Base-Backbone interact. energy: -0.253 local terms energy: -227.967762 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -68.301 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: 406 Temperature: 1.000000 Total energy: -679.540730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.540730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.540730 (E_RNA) where: Base-Base interactions energy: -459.508 where: short stacking energy: -212.860 Base-Backbone interact. energy: -2.408 local terms energy: -217.625214 where: bonds (distance) C4'-P energy: -40.489 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -47.631 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -62.139 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: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -578.664382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.664382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.664382 (E_RNA) where: Base-Base interactions energy: -392.193 where: short stacking energy: -193.147 Base-Backbone interact. energy: 1.411 local terms energy: -187.882553 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -37.538 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -604.146619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.146619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.146619 (E_RNA) where: Base-Base interactions energy: -420.511 where: short stacking energy: -182.881 Base-Backbone interact. energy: -1.238 local terms energy: -182.397267 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -37.606 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -42.568 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: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -524.910407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.910407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.910407 (E_RNA) where: Base-Base interactions energy: -352.258 where: short stacking energy: -171.524 Base-Backbone interact. energy: 0.150 local terms energy: -172.802389 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -521.621090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.621090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.621090 (E_RNA) where: Base-Base interactions energy: -347.575 where: short stacking energy: -146.388 Base-Backbone interact. energy: -0.557 local terms energy: -173.488535 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -31.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -388.854094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.854094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.854094 (E_RNA) where: Base-Base interactions energy: -233.691 where: short stacking energy: -113.554 Base-Backbone interact. energy: 2.322 local terms energy: -157.484709 where: bonds (distance) C4'-P energy: -33.788 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -21.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -193.977080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.977080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.977080 (E_RNA) where: Base-Base interactions energy: -67.959 where: short stacking energy: -55.833 Base-Backbone interact. energy: -0.343 local terms energy: -125.674888 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -0.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -245.139344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.139344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.139344 (E_RNA) where: Base-Base interactions energy: -116.440 where: short stacking energy: -57.862 Base-Backbone interact. energy: -0.277 local terms energy: -128.422885 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: 1.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -698.199201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.199201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.199201 (E_RNA) where: Base-Base interactions energy: -474.014 where: short stacking energy: -204.903 Base-Backbone interact. energy: -0.649 local terms energy: -223.536199 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -50.556 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -55.114 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: 407 Temperature: 0.950000 Total energy: -684.667897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.667897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.667897 (E_RNA) where: Base-Base interactions energy: -457.454 where: short stacking energy: -210.102 Base-Backbone interact. energy: 0.349 local terms energy: -227.563076 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -61.191 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: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -659.321774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.321774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.321774 (E_RNA) where: Base-Base interactions energy: -455.773 where: short stacking energy: -189.447 Base-Backbone interact. energy: -1.529 local terms energy: -202.019722 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -39.784 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -58.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -627.129479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.129479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.129479 (E_RNA) where: Base-Base interactions energy: -428.950 where: short stacking energy: -191.741 Base-Backbone interact. energy: -0.940 local terms energy: -197.239379 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -33.170 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -620.901508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.901508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.901508 (E_RNA) where: Base-Base interactions energy: -436.360 where: short stacking energy: -182.803 Base-Backbone interact. energy: -2.222 local terms energy: -182.319388 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -520.908417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.908417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.908417 (E_RNA) where: Base-Base interactions energy: -332.295 where: short stacking energy: -153.495 Base-Backbone interact. energy: -0.540 local terms energy: -188.073430 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -39.638 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: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -521.347121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.347121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.347121 (E_RNA) where: Base-Base interactions energy: -339.105 where: short stacking energy: -148.910 Base-Backbone interact. energy: -1.177 local terms energy: -181.065112 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -41.115 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -415.008060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.008060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.008060 (E_RNA) where: Base-Base interactions energy: -277.614 where: short stacking energy: -129.630 Base-Backbone interact. energy: 0.106 local terms energy: -137.500403 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -248.130540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.130540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.130540 (E_RNA) where: Base-Base interactions energy: -127.594 where: short stacking energy: -74.337 Base-Backbone interact. energy: -0.515 local terms energy: -120.021673 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -7.839 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: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -234.347162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.347162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.347162 (E_RNA) where: Base-Base interactions energy: -115.761 where: short stacking energy: -62.522 Base-Backbone interact. energy: 0.378 local terms energy: -118.964371 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -704.789909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.789909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.789909 (E_RNA) where: Base-Base interactions energy: -478.887 where: short stacking energy: -217.836 Base-Backbone interact. energy: -0.126 local terms energy: -225.776759 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -63.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -714.365052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.365052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.365052 (E_RNA) where: Base-Base interactions energy: -491.286 where: short stacking energy: -202.372 Base-Backbone interact. energy: -0.747 local terms energy: -222.332367 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -61.543 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: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -660.460322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.460322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.460322 (E_RNA) where: Base-Base interactions energy: -443.472 where: short stacking energy: -210.192 Base-Backbone interact. energy: -0.037 local terms energy: -216.951129 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -45.477 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -62.887 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: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -614.946031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.946031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.946031 (E_RNA) where: Base-Base interactions energy: -427.844 where: short stacking energy: -177.796 Base-Backbone interact. energy: -3.788 local terms energy: -183.314481 where: bonds (distance) C4'-P energy: -33.408 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -41.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -593.048650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.048650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.048650 (E_RNA) where: Base-Base interactions energy: -397.285 where: short stacking energy: -165.427 Base-Backbone interact. energy: -0.505 local terms energy: -195.258694 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -514.626627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.626627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.626627 (E_RNA) where: Base-Base interactions energy: -348.811 where: short stacking energy: -149.662 Base-Backbone interact. energy: -0.051 local terms energy: -165.764203 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -24.378 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: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -513.399983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.399983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.399983 (E_RNA) where: Base-Base interactions energy: -341.549 where: short stacking energy: -150.839 Base-Backbone interact. energy: 1.588 local terms energy: -173.438792 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -41.751 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: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -405.567179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.567179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.567179 (E_RNA) where: Base-Base interactions energy: -260.727 where: short stacking energy: -122.643 Base-Backbone interact. energy: -0.971 local terms energy: -143.869024 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -21.901 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: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -292.049907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.049907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.049907 (E_RNA) where: Base-Base interactions energy: -146.468 where: short stacking energy: -84.279 Base-Backbone interact. energy: -0.604 local terms energy: -144.978241 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -35.164 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -12.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -194.539614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.539614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.539614 (E_RNA) where: Base-Base interactions energy: -69.340 where: short stacking energy: -57.912 Base-Backbone interact. energy: -0.312 local terms energy: -124.887600 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: 0.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -677.733411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.733411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.733411 (E_RNA) where: Base-Base interactions energy: -456.777 where: short stacking energy: -222.396 Base-Backbone interact. energy: -0.301 local terms energy: -220.655529 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -34.547 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -38.522 tors. eta vs tors. theta energy: -63.176 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: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -680.399061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.399061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.399061 (E_RNA) where: Base-Base interactions energy: -453.273 where: short stacking energy: -213.821 Base-Backbone interact. energy: -0.218 local terms energy: -226.908078 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -67.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -672.081276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.081276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.081276 (E_RNA) where: Base-Base interactions energy: -476.739 where: short stacking energy: -191.254 Base-Backbone interact. energy: -1.185 local terms energy: -194.157182 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -36.063 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -620.628886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.628886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.628886 (E_RNA) where: Base-Base interactions energy: -412.850 where: short stacking energy: -183.183 Base-Backbone interact. energy: -0.290 local terms energy: -207.488268 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -612.857740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.857740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.857740 (E_RNA) where: Base-Base interactions energy: -431.860 where: short stacking energy: -177.695 Base-Backbone interact. energy: -1.691 local terms energy: -179.306183 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -35.846 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -536.261956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.261956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.261956 (E_RNA) where: Base-Base interactions energy: -366.278 where: short stacking energy: -172.161 Base-Backbone interact. energy: 0.608 local terms energy: -170.592623 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -38.884 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -509.390548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.390548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.390548 (E_RNA) where: Base-Base interactions energy: -332.743 where: short stacking energy: -143.874 Base-Backbone interact. energy: -0.612 local terms energy: -176.036189 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -396.868397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.868397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.868397 (E_RNA) where: Base-Base interactions energy: -250.659 where: short stacking energy: -108.780 Base-Backbone interact. energy: -1.291 local terms energy: -144.918737 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -19.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -272.447838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.447838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.447838 (E_RNA) where: Base-Base interactions energy: -131.484 where: short stacking energy: -95.689 Base-Backbone interact. energy: -1.207 local terms energy: -139.757380 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -13.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -196.057714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.057714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.057714 (E_RNA) where: Base-Base interactions energy: -81.718 where: short stacking energy: -60.293 Base-Backbone interact. energy: 1.531 local terms energy: -115.870158 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -3.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -701.228050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.228050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.228050 (E_RNA) where: Base-Base interactions energy: -469.472 where: short stacking energy: -230.488 Base-Backbone interact. energy: -0.273 local terms energy: -231.483441 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -65.685 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: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -671.755869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.755869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.755869 (E_RNA) where: Base-Base interactions energy: -448.185 where: short stacking energy: -203.037 Base-Backbone interact. energy: -1.461 local terms energy: -222.109485 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -60.711 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: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -670.634036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.634036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.634036 (E_RNA) where: Base-Base interactions energy: -450.921 where: short stacking energy: -179.226 Base-Backbone interact. energy: -0.107 local terms energy: -219.605834 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -638.152708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.152708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.152708 (E_RNA) where: Base-Base interactions energy: -435.684 where: short stacking energy: -184.643 Base-Backbone interact. energy: -0.534 local terms energy: -201.935220 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -56.764 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: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -598.915733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.915733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.915733 (E_RNA) where: Base-Base interactions energy: -403.957 where: short stacking energy: -172.166 Base-Backbone interact. energy: -0.931 local terms energy: -194.028379 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -44.762 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: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -551.707156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.707156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.707156 (E_RNA) where: Base-Base interactions energy: -373.527 where: short stacking energy: -183.247 Base-Backbone interact. energy: -0.952 local terms energy: -177.228577 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -36.053 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -522.660611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.660611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.660611 (E_RNA) where: Base-Base interactions energy: -352.562 where: short stacking energy: -146.844 Base-Backbone interact. energy: -1.856 local terms energy: -168.242798 where: bonds (distance) C4'-P energy: -35.742 bonds (distance) P-C4' energy: -34.229 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -412.777366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.777366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.777366 (E_RNA) where: Base-Base interactions energy: -257.571 where: short stacking energy: -129.817 Base-Backbone interact. energy: -0.009 local terms energy: -155.197513 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -245.940585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.940585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.940585 (E_RNA) where: Base-Base interactions energy: -115.833 where: short stacking energy: -75.784 Base-Backbone interact. energy: -0.903 local terms energy: -129.203854 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -4.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -191.632254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.632254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.632254 (E_RNA) where: Base-Base interactions energy: -68.681 where: short stacking energy: -62.534 Base-Backbone interact. energy: -0.926 local terms energy: -122.025778 where: bonds (distance) C4'-P energy: -33.473 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -0.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -695.070977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.070977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.070977 (E_RNA) where: Base-Base interactions energy: -463.677 where: short stacking energy: -207.260 Base-Backbone interact. energy: -0.480 local terms energy: -230.913985 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -63.398 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: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -700.693581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.693581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.693581 (E_RNA) where: Base-Base interactions energy: -479.084 where: short stacking energy: -197.841 Base-Backbone interact. energy: -0.832 local terms energy: -220.777597 where: bonds (distance) C4'-P energy: -42.547 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -56.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -654.811834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.811834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.811834 (E_RNA) where: Base-Base interactions energy: -448.825 where: short stacking energy: -206.704 Base-Backbone interact. energy: -2.542 local terms energy: -203.445029 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -55.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -629.792932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.792932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.792932 (E_RNA) where: Base-Base interactions energy: -441.459 where: short stacking energy: -192.897 Base-Backbone interact. energy: -0.353 local terms energy: -187.980633 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -54.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -607.995452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.995452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.995452 (E_RNA) where: Base-Base interactions energy: -416.980 where: short stacking energy: -192.341 Base-Backbone interact. energy: 0.913 local terms energy: -191.928522 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -52.056 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: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -499.290420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.290420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.290420 (E_RNA) where: Base-Base interactions energy: -346.219 where: short stacking energy: -146.069 Base-Backbone interact. energy: -0.677 local terms energy: -152.394105 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -33.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -516.462356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.462356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.462356 (E_RNA) where: Base-Base interactions energy: -340.984 where: short stacking energy: -171.526 Base-Backbone interact. energy: -1.579 local terms energy: -173.899187 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -398.281482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.281482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.281482 (E_RNA) where: Base-Base interactions energy: -251.369 where: short stacking energy: -120.861 Base-Backbone interact. energy: -0.291 local terms energy: -146.620994 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -38.377 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -18.666 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: 411 Temperature: 1.300000 Total energy: -207.002010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.002010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.002010 (E_RNA) where: Base-Base interactions energy: -80.761 where: short stacking energy: -64.151 Base-Backbone interact. energy: 1.323 local terms energy: -127.564283 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -3.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -167.582275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.582275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.582275 (E_RNA) where: Base-Base interactions energy: -58.418 where: short stacking energy: -50.484 Base-Backbone interact. energy: 4.033 local terms energy: -113.197158 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -40.369 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: 10.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -686.160427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.160427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.160427 (E_RNA) where: Base-Base interactions energy: -460.743 where: short stacking energy: -239.695 Base-Backbone interact. energy: -0.018 local terms energy: -225.399146 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -72.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -670.321678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.321678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.321678 (E_RNA) where: Base-Base interactions energy: -460.166 where: short stacking energy: -191.815 Base-Backbone interact. energy: -0.561 local terms energy: -209.595508 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -57.242 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: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -685.224222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.224222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.224222 (E_RNA) where: Base-Base interactions energy: -467.011 where: short stacking energy: -208.323 Base-Backbone interact. energy: -1.165 local terms energy: -217.048265 where: bonds (distance) C4'-P energy: -39.405 bonds (distance) P-C4' energy: -45.765 flat angles C4'-P-C4' energy: -38.261 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -63.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -623.284943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.284943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.284943 (E_RNA) where: Base-Base interactions energy: -437.812 where: short stacking energy: -179.972 Base-Backbone interact. energy: 0.364 local terms energy: -185.836912 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -51.983 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: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -617.685557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.685557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.685557 (E_RNA) where: Base-Base interactions energy: -412.243 where: short stacking energy: -185.216 Base-Backbone interact. energy: -1.621 local terms energy: -203.821788 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -50.714 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: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -531.505978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.505978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.505978 (E_RNA) where: Base-Base interactions energy: -376.750 where: short stacking energy: -156.835 Base-Backbone interact. energy: 0.065 local terms energy: -154.821202 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -31.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -501.550811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.550811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.550811 (E_RNA) where: Base-Base interactions energy: -330.203 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.222 local terms energy: -171.126574 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -386.552444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.552444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.552444 (E_RNA) where: Base-Base interactions energy: -247.476 where: short stacking energy: -124.118 Base-Backbone interact. energy: -0.910 local terms energy: -138.167086 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -21.391 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: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -205.205625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.205625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.205625 (E_RNA) where: Base-Base interactions energy: -73.578 where: short stacking energy: -57.124 Base-Backbone interact. energy: -1.386 local terms energy: -130.241730 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: 1.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -174.974583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.974583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.974583 (E_RNA) where: Base-Base interactions energy: -59.834 where: short stacking energy: -48.404 Base-Backbone interact. energy: -0.472 local terms energy: -114.668452 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -34.768 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: 5.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -699.335882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.335882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.335882 (E_RNA) where: Base-Base interactions energy: -468.113 where: short stacking energy: -231.351 Base-Backbone interact. energy: -0.288 local terms energy: -230.934853 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -71.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -678.677262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.677262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.677262 (E_RNA) where: Base-Base interactions energy: -459.451 where: short stacking energy: -199.407 Base-Backbone interact. energy: -1.725 local terms energy: -217.500590 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -56.746 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: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -674.119667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.119667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.119667 (E_RNA) where: Base-Base interactions energy: -450.318 where: short stacking energy: -197.753 Base-Backbone interact. energy: -0.253 local terms energy: -223.548207 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -46.628 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -62.552 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: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -606.589139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.589139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.589139 (E_RNA) where: Base-Base interactions energy: -421.628 where: short stacking energy: -180.292 Base-Backbone interact. energy: -1.299 local terms energy: -183.661978 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -39.715 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -44.437 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: 413 Temperature: 1.100000 Total energy: -612.303054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.303054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.303054 (E_RNA) where: Base-Base interactions energy: -416.287 where: short stacking energy: -172.364 Base-Backbone interact. energy: -1.013 local terms energy: -195.002844 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -516.601768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.601768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.601768 (E_RNA) where: Base-Base interactions energy: -340.262 where: short stacking energy: -150.764 Base-Backbone interact. energy: -0.315 local terms energy: -176.024989 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -27.265 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: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -512.614298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.614298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.614298 (E_RNA) where: Base-Base interactions energy: -341.669 where: short stacking energy: -147.148 Base-Backbone interact. energy: -0.691 local terms energy: -170.254565 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -21.815 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: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -405.269808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.269808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.269808 (E_RNA) where: Base-Base interactions energy: -247.332 where: short stacking energy: -122.405 Base-Backbone interact. energy: -2.534 local terms energy: -155.403239 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -24.744 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: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -243.662405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.662405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.662405 (E_RNA) where: Base-Base interactions energy: -125.462 where: short stacking energy: -82.509 Base-Backbone interact. energy: 0.172 local terms energy: -118.373004 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -7.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -178.525914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.525914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.525914 (E_RNA) where: Base-Base interactions energy: -48.762 where: short stacking energy: -47.663 Base-Backbone interact. energy: 0.020 local terms energy: -129.783757 where: bonds (distance) C4'-P energy: -42.103 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: 4.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -697.870768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.870768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.870768 (E_RNA) where: Base-Base interactions energy: -467.942 where: short stacking energy: -201.426 Base-Backbone interact. energy: -1.497 local terms energy: -228.432668 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -37.778 flat angles C4'-P-C4' energy: -50.478 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -57.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -686.798561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.798561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.798561 (E_RNA) where: Base-Base interactions energy: -467.740 where: short stacking energy: -217.632 Base-Backbone interact. energy: -0.434 local terms energy: -218.624789 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -62.901 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: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -660.615464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.615464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.615464 (E_RNA) where: Base-Base interactions energy: -440.303 where: short stacking energy: -198.691 Base-Backbone interact. energy: -2.163 local terms energy: -218.148975 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -48.861 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -63.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -610.126039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.126039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.126039 (E_RNA) where: Base-Base interactions energy: -419.045 where: short stacking energy: -181.551 Base-Backbone interact. energy: -1.828 local terms energy: -189.253358 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -593.061943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.061943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.061943 (E_RNA) where: Base-Base interactions energy: -402.464 where: short stacking energy: -169.016 Base-Backbone interact. energy: -0.012 local terms energy: -190.585871 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -36.278 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -531.812922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.812922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.812922 (E_RNA) where: Base-Base interactions energy: -342.486 where: short stacking energy: -154.275 Base-Backbone interact. energy: -0.688 local terms energy: -188.639099 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -510.576945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.576945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.576945 (E_RNA) where: Base-Base interactions energy: -347.113 where: short stacking energy: -144.479 Base-Backbone interact. energy: -0.006 local terms energy: -163.457585 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -38.285 flat angles C4'-P-C4' energy: -38.327 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -35.174 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: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -386.920334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.920334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.920334 (E_RNA) where: Base-Base interactions energy: -244.916 where: short stacking energy: -110.966 Base-Backbone interact. energy: -0.034 local terms energy: -141.970349 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -12.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -217.960863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.960863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.960863 (E_RNA) where: Base-Base interactions energy: -105.954 where: short stacking energy: -72.894 Base-Backbone interact. energy: -0.275 local terms energy: -111.731157 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -7.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -182.388953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.388953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.388953 (E_RNA) where: Base-Base interactions energy: -69.881 where: short stacking energy: -65.588 Base-Backbone interact. energy: 0.263 local terms energy: -112.770688 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -35.568 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -2.760 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: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -695.936503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.936503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.936503 (E_RNA) where: Base-Base interactions energy: -468.990 where: short stacking energy: -209.700 Base-Backbone interact. energy: -0.395 local terms energy: -226.552088 where: bonds (distance) C4'-P energy: -38.132 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -63.123 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: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -690.472630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.472630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.472630 (E_RNA) where: Base-Base interactions energy: -468.535 where: short stacking energy: -207.515 Base-Backbone interact. energy: 2.000 local terms energy: -223.937640 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -49.664 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -62.502 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: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -664.097707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.097707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.097707 (E_RNA) where: Base-Base interactions energy: -445.221 where: short stacking energy: -204.175 Base-Backbone interact. energy: -0.356 local terms energy: -218.520546 where: bonds (distance) C4'-P energy: -37.482 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -45.629 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -66.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -619.117619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.117619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.117619 (E_RNA) where: Base-Base interactions energy: -425.489 where: short stacking energy: -185.973 Base-Backbone interact. energy: -0.397 local terms energy: -193.231514 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -589.731403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.731403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.731403 (E_RNA) where: Base-Base interactions energy: -424.471 where: short stacking energy: -185.242 Base-Backbone interact. energy: 2.790 local terms energy: -168.050204 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -535.746994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.746994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.746994 (E_RNA) where: Base-Base interactions energy: -350.099 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.512 local terms energy: -185.135589 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -37.123 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -493.547279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.547279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.547279 (E_RNA) where: Base-Base interactions energy: -333.399 where: short stacking energy: -136.549 Base-Backbone interact. energy: 0.926 local terms energy: -161.074845 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -24.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -417.597611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.597611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.597611 (E_RNA) where: Base-Base interactions energy: -258.688 where: short stacking energy: -117.179 Base-Backbone interact. energy: -1.231 local terms energy: -157.678768 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -36.744 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -26.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -193.124630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.124630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.124630 (E_RNA) where: Base-Base interactions energy: -77.991 where: short stacking energy: -70.184 Base-Backbone interact. energy: 2.303 local terms energy: -117.437228 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -0.793 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: 415 Temperature: 1.350000 Total energy: -184.689244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.689244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.689244 (E_RNA) where: Base-Base interactions energy: -72.120 where: short stacking energy: -63.614 Base-Backbone interact. energy: 4.147 local terms energy: -116.716935 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -4.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -689.151626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.151626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.151626 (E_RNA) where: Base-Base interactions energy: -471.534 where: short stacking energy: -197.461 Base-Backbone interact. energy: 0.802 local terms energy: -218.419786 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -56.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -683.185557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.185557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.185557 (E_RNA) where: Base-Base interactions energy: -468.392 where: short stacking energy: -224.284 Base-Backbone interact. energy: 1.849 local terms energy: -216.642194 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -64.926 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: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -666.165103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.165103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.165103 (E_RNA) where: Base-Base interactions energy: -451.878 where: short stacking energy: -204.131 Base-Backbone interact. energy: -0.061 local terms energy: -214.226562 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -62.339 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: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -610.960964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.960964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.960964 (E_RNA) where: Base-Base interactions energy: -424.764 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.637 local terms energy: -185.560210 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -580.880152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.880152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.880152 (E_RNA) where: Base-Base interactions energy: -398.053 where: short stacking energy: -172.177 Base-Backbone interact. energy: 0.170 local terms energy: -182.996866 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -550.214621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.214621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.214621 (E_RNA) where: Base-Base interactions energy: -361.925 where: short stacking energy: -170.349 Base-Backbone interact. energy: -0.155 local terms energy: -188.134560 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -523.102045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.102045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.102045 (E_RNA) where: Base-Base interactions energy: -360.045 where: short stacking energy: -169.846 Base-Backbone interact. energy: -1.365 local terms energy: -161.691933 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -37.822 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -417.843494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.843494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.843494 (E_RNA) where: Base-Base interactions energy: -274.199 where: short stacking energy: -114.055 Base-Backbone interact. energy: -0.506 local terms energy: -143.138353 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -12.233 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: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -220.291528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.291528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.291528 (E_RNA) where: Base-Base interactions energy: -100.067 where: short stacking energy: -51.817 Base-Backbone interact. energy: -2.045 local terms energy: -118.179593 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: 1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -185.748500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.748500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.748500 (E_RNA) where: Base-Base interactions energy: -73.072 where: short stacking energy: -58.858 Base-Backbone interact. energy: 1.244 local terms energy: -113.920685 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: 1.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -690.232917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.232917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.232917 (E_RNA) where: Base-Base interactions energy: -471.309 where: short stacking energy: -200.628 Base-Backbone interact. energy: 0.217 local terms energy: -219.140395 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -47.139 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -55.612 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: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -690.406907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.406907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.406907 (E_RNA) where: Base-Base interactions energy: -468.725 where: short stacking energy: -212.125 Base-Backbone interact. energy: -3.022 local terms energy: -218.659873 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -62.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -659.637607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.637607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.637607 (E_RNA) where: Base-Base interactions energy: -441.492 where: short stacking energy: -194.354 Base-Backbone interact. energy: -0.112 local terms energy: -218.034041 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -59.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -610.901190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.901190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.901190 (E_RNA) where: Base-Base interactions energy: -420.920 where: short stacking energy: -179.690 Base-Backbone interact. energy: -1.308 local terms energy: -188.673469 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -574.032920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.032920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.032920 (E_RNA) where: Base-Base interactions energy: -387.900 where: short stacking energy: -165.728 Base-Backbone interact. energy: -1.091 local terms energy: -185.041826 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -537.693303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.693303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.693303 (E_RNA) where: Base-Base interactions energy: -360.151 where: short stacking energy: -172.217 Base-Backbone interact. energy: -0.232 local terms energy: -177.309821 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -41.771 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -49.640 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: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -503.351505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.351505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.351505 (E_RNA) where: Base-Base interactions energy: -329.482 where: short stacking energy: -132.589 Base-Backbone interact. energy: -0.981 local terms energy: -172.888824 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -24.655 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: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -406.126930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.126930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.126930 (E_RNA) where: Base-Base interactions energy: -244.829 where: short stacking energy: -104.570 Base-Backbone interact. energy: -1.800 local terms energy: -159.498494 where: bonds (distance) C4'-P energy: -39.741 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -215.526597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.526597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.526597 (E_RNA) where: Base-Base interactions energy: -103.810 where: short stacking energy: -67.691 Base-Backbone interact. energy: -0.626 local terms energy: -111.090836 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: 3.313 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: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -201.594488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.594488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.594488 (E_RNA) where: Base-Base interactions energy: -80.206 where: short stacking energy: -69.034 Base-Backbone interact. energy: 0.059 local terms energy: -121.447415 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -0.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -697.013274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.013274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.013274 (E_RNA) where: Base-Base interactions energy: -466.473 where: short stacking energy: -220.403 Base-Backbone interact. energy: -0.131 local terms energy: -230.409798 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -69.083 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: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -680.477739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.477739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.477739 (E_RNA) where: Base-Base interactions energy: -476.514 where: short stacking energy: -200.011 Base-Backbone interact. energy: -0.104 local terms energy: -203.859765 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -54.431 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: 418 Temperature: 1.000000 Total energy: -656.684207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.684207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.684207 (E_RNA) where: Base-Base interactions energy: -442.045 where: short stacking energy: -203.216 Base-Backbone interact. energy: -0.617 local terms energy: -214.022013 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -58.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -603.075736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.075736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.075736 (E_RNA) where: Base-Base interactions energy: -424.726 where: short stacking energy: -174.185 Base-Backbone interact. energy: -0.698 local terms energy: -177.651466 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -556.023009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.023009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.023009 (E_RNA) where: Base-Base interactions energy: -369.946 where: short stacking energy: -156.053 Base-Backbone interact. energy: -0.741 local terms energy: -185.336382 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -518.278431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.278431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.278431 (E_RNA) where: Base-Base interactions energy: -342.583 where: short stacking energy: -169.928 Base-Backbone interact. energy: -1.887 local terms energy: -173.808670 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -42.136 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: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -482.398505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.398505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.398505 (E_RNA) where: Base-Base interactions energy: -310.676 where: short stacking energy: -144.725 Base-Backbone interact. energy: -0.573 local terms energy: -171.149676 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -40.216 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: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -384.518900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.518900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.518900 (E_RNA) where: Base-Base interactions energy: -255.759 where: short stacking energy: -133.073 Base-Backbone interact. energy: 1.062 local terms energy: -129.822390 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -15.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -197.404857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.404857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.404857 (E_RNA) where: Base-Base interactions energy: -65.090 where: short stacking energy: -61.001 Base-Backbone interact. energy: -0.913 local terms energy: -131.401886 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -188.897039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.897039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.897039 (E_RNA) where: Base-Base interactions energy: -65.350 where: short stacking energy: -49.521 Base-Backbone interact. energy: 1.364 local terms energy: -124.911379 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: 2.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -704.015301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.015301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.015301 (E_RNA) where: Base-Base interactions energy: -482.467 where: short stacking energy: -220.426 Base-Backbone interact. energy: -0.400 local terms energy: -221.148324 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -62.724 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: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -690.783188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.783188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.783188 (E_RNA) where: Base-Base interactions energy: -487.531 where: short stacking energy: -199.417 Base-Backbone interact. energy: 2.075 local terms energy: -205.327122 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -53.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -653.652341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.652341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.652341 (E_RNA) where: Base-Base interactions energy: -440.845 where: short stacking energy: -201.641 Base-Backbone interact. energy: -1.261 local terms energy: -211.546242 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -54.975 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: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -618.520655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.520655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.520655 (E_RNA) where: Base-Base interactions energy: -420.217 where: short stacking energy: -182.222 Base-Backbone interact. energy: -0.102 local terms energy: -198.202143 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -49.918 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: 6 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -569.989206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.989206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.989206 (E_RNA) where: Base-Base interactions energy: -376.743 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.816 local terms energy: -192.429379 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -46.469 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: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -522.565182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.565182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.565182 (E_RNA) where: Base-Base interactions energy: -342.814 where: short stacking energy: -142.461 Base-Backbone interact. energy: -2.004 local terms energy: -177.747142 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -483.724885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.724885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.724885 (E_RNA) where: Base-Base interactions energy: -316.021 where: short stacking energy: -133.554 Base-Backbone interact. energy: -1.667 local terms energy: -166.037009 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -34.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -379.824785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.824785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.824785 (E_RNA) where: Base-Base interactions energy: -225.863 where: short stacking energy: -102.584 Base-Backbone interact. energy: 0.206 local terms energy: -154.168395 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -42.366 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -11.541 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: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -202.896316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.896316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.896316 (E_RNA) where: Base-Base interactions energy: -75.795 where: short stacking energy: -70.472 Base-Backbone interact. energy: -0.322 local terms energy: -126.779321 where: bonds (distance) C4'-P energy: -34.905 bonds (distance) P-C4' energy: -35.833 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: 1.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -179.958836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.958836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.958836 (E_RNA) where: Base-Base interactions energy: -62.248 where: short stacking energy: -53.727 Base-Backbone interact. energy: 2.809 local terms energy: -120.519304 where: bonds (distance) C4'-P energy: -39.053 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -15.862 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: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -698.275382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.275382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.275382 (E_RNA) where: Base-Base interactions energy: -459.546 where: short stacking energy: -215.612 Base-Backbone interact. energy: -0.402 local terms energy: -238.327213 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -65.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -664.909125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.909125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.909125 (E_RNA) where: Base-Base interactions energy: -459.120 where: short stacking energy: -191.593 Base-Backbone interact. energy: -0.063 local terms energy: -205.726387 where: bonds (distance) C4'-P energy: -35.598 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -52.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -602.061755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.061755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.061755 (E_RNA) where: Base-Base interactions energy: -406.741 where: short stacking energy: -167.878 Base-Backbone interact. energy: -2.147 local terms energy: -193.173485 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -44.493 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: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -641.290994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.290994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.290994 (E_RNA) where: Base-Base interactions energy: -438.748 where: short stacking energy: -190.487 Base-Backbone interact. energy: 0.064 local terms energy: -202.606632 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -58.105 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: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -550.686468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.686468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.686468 (E_RNA) where: Base-Base interactions energy: -368.076 where: short stacking energy: -163.403 Base-Backbone interact. energy: -1.606 local terms energy: -181.004254 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -44.049 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: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -558.626688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.626688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.626688 (E_RNA) where: Base-Base interactions energy: -360.629 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.485 local terms energy: -197.512153 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -52.808 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: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -407.320832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.320832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.320832 (E_RNA) where: Base-Base interactions energy: -254.273 where: short stacking energy: -120.413 Base-Backbone interact. energy: 0.168 local terms energy: -153.216052 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -14.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -478.907142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.907142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.907142 (E_RNA) where: Base-Base interactions energy: -321.409 where: short stacking energy: -139.908 Base-Backbone interact. energy: -1.120 local terms energy: -156.378686 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -37.406 flat angles C4'-P-C4' energy: -37.274 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -27.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -215.228210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.228210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.228210 (E_RNA) where: Base-Base interactions energy: -73.637 where: short stacking energy: -62.888 Base-Backbone interact. energy: -2.028 local terms energy: -139.563417 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -4.761 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: 420 Temperature: 1.350000 Total energy: -199.132930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.132930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.132930 (E_RNA) where: Base-Base interactions energy: -73.184 where: short stacking energy: -49.456 Base-Backbone interact. energy: -0.793 local terms energy: -125.155854 where: bonds (distance) C4'-P energy: -35.328 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -40.342 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: 5.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -709.181744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.181744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.181744 (E_RNA) where: Base-Base interactions energy: -493.180 where: short stacking energy: -216.975 Base-Backbone interact. energy: -0.512 local terms energy: -215.489389 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -44.956 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -62.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -664.103867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.103867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.103867 (E_RNA) where: Base-Base interactions energy: -450.856 where: short stacking energy: -181.178 Base-Backbone interact. energy: 0.255 local terms energy: -213.502248 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -53.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -628.423745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.423745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.423745 (E_RNA) where: Base-Base interactions energy: -434.382 where: short stacking energy: -195.045 Base-Backbone interact. energy: -1.151 local terms energy: -192.891172 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -51.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -650.105484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.105484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.105484 (E_RNA) where: Base-Base interactions energy: -437.677 where: short stacking energy: -198.795 Base-Backbone interact. energy: -0.318 local terms energy: -212.109885 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -56.726 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: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -572.303856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.303856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.303856 (E_RNA) where: Base-Base interactions energy: -395.205 where: short stacking energy: -166.491 Base-Backbone interact. energy: 0.577 local terms energy: -177.675506 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -39.365 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -40.287 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: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -592.700376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.700376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.700376 (E_RNA) where: Base-Base interactions energy: -390.864 where: short stacking energy: -182.165 Base-Backbone interact. energy: 0.317 local terms energy: -202.153356 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -403.458137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.458137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.458137 (E_RNA) where: Base-Base interactions energy: -247.010 where: short stacking energy: -121.931 Base-Backbone interact. energy: -0.505 local terms energy: -155.943666 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -26.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -495.483411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.483411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.483411 (E_RNA) where: Base-Base interactions energy: -326.576 where: short stacking energy: -140.605 Base-Backbone interact. energy: 4.778 local terms energy: -173.685619 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -40.382 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -34.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -195.419606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.419606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.419606 (E_RNA) where: Base-Base interactions energy: -84.220 where: short stacking energy: -79.420 Base-Backbone interact. energy: -0.102 local terms energy: -111.098103 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: 0.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -185.848686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.848686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.848686 (E_RNA) where: Base-Base interactions energy: -56.800 where: short stacking energy: -51.276 Base-Backbone interact. energy: 2.291 local terms energy: -131.340004 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -30.517 tors. eta vs tors. theta energy: 3.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -696.257282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.257282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.257282 (E_RNA) where: Base-Base interactions energy: -466.382 where: short stacking energy: -212.131 Base-Backbone interact. energy: -0.987 local terms energy: -228.888334 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -61.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -672.104347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.104347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.104347 (E_RNA) where: Base-Base interactions energy: -465.273 where: short stacking energy: -191.376 Base-Backbone interact. energy: -1.320 local terms energy: -205.511580 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -44.913 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -46.788 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: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -643.964099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.964099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.964099 (E_RNA) where: Base-Base interactions energy: -441.717 where: short stacking energy: -189.037 Base-Backbone interact. energy: -0.123 local terms energy: -202.123211 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -39.216 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -54.485 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: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -610.245403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.245403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.245403 (E_RNA) where: Base-Base interactions energy: -413.601 where: short stacking energy: -182.937 Base-Backbone interact. energy: -0.837 local terms energy: -195.807478 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -38.382 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -566.628239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.628239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.628239 (E_RNA) where: Base-Base interactions energy: -385.734 where: short stacking energy: -167.706 Base-Backbone interact. energy: 3.526 local terms energy: -184.419960 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -559.710510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.710510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.710510 (E_RNA) where: Base-Base interactions energy: -363.772 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.874 local terms energy: -195.063933 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -47.276 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: 422 Temperature: 1.200000 Total energy: -517.351995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.351995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.351995 (E_RNA) where: Base-Base interactions energy: -338.923 where: short stacking energy: -160.668 Base-Backbone interact. energy: -0.532 local terms energy: -177.897877 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -40.945 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: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -405.500872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.500872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.500872 (E_RNA) where: Base-Base interactions energy: -257.720 where: short stacking energy: -119.318 Base-Backbone interact. energy: 1.253 local terms energy: -149.034391 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -20.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -222.263186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.263186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.263186 (E_RNA) where: Base-Base interactions energy: -90.050 where: short stacking energy: -62.118 Base-Backbone interact. energy: -1.359 local terms energy: -130.854668 where: bonds (distance) C4'-P energy: -36.745 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -4.867 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: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -215.250740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.250740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.250740 (E_RNA) where: Base-Base interactions energy: -93.073 where: short stacking energy: -64.904 Base-Backbone interact. energy: -0.657 local terms energy: -121.520948 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -7.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -698.676231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.676231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.676231 (E_RNA) where: Base-Base interactions energy: -473.870 where: short stacking energy: -219.402 Base-Backbone interact. energy: -0.054 local terms energy: -224.752464 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -66.280 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: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -695.291693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.291693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.291693 (E_RNA) where: Base-Base interactions energy: -476.698 where: short stacking energy: -201.898 Base-Backbone interact. energy: -0.716 local terms energy: -217.878342 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -58.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -671.764204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.764204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.764204 (E_RNA) where: Base-Base interactions energy: -459.681 where: short stacking energy: -193.482 Base-Backbone interact. energy: -1.090 local terms energy: -210.993096 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -57.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -607.585273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.585273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.585273 (E_RNA) where: Base-Base interactions energy: -409.544 where: short stacking energy: -180.949 Base-Backbone interact. energy: -0.191 local terms energy: -197.850114 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -36.712 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -559.802222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.802222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.802222 (E_RNA) where: Base-Base interactions energy: -381.125 where: short stacking energy: -163.628 Base-Backbone interact. energy: 5.091 local terms energy: -183.768260 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -41.372 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -551.886787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.886787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.886787 (E_RNA) where: Base-Base interactions energy: -369.048 where: short stacking energy: -170.591 Base-Backbone interact. energy: -0.830 local terms energy: -182.008466 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -38.132 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -40.840 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: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -511.913981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.913981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.913981 (E_RNA) where: Base-Base interactions energy: -349.793 where: short stacking energy: -149.454 Base-Backbone interact. energy: -1.106 local terms energy: -161.015318 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -392.043914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.043914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.043914 (E_RNA) where: Base-Base interactions energy: -236.380 where: short stacking energy: -108.368 Base-Backbone interact. energy: -0.095 local terms energy: -155.568894 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -23.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -263.148251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.148251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.148251 (E_RNA) where: Base-Base interactions energy: -143.785 where: short stacking energy: -86.322 Base-Backbone interact. energy: 1.032 local terms energy: -120.394945 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -17.755 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: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -191.384850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.384850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.384850 (E_RNA) where: Base-Base interactions energy: -72.964 where: short stacking energy: -63.610 Base-Backbone interact. energy: 1.298 local terms energy: -119.719291 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -693.199516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.199516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.199516 (E_RNA) where: Base-Base interactions energy: -476.919 where: short stacking energy: -204.421 Base-Backbone interact. energy: -0.814 local terms energy: -215.466524 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -688.221775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.221775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.221775 (E_RNA) where: Base-Base interactions energy: -469.479 where: short stacking energy: -214.890 Base-Backbone interact. energy: -0.105 local terms energy: -218.638256 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -62.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -672.790330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.790330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.790330 (E_RNA) where: Base-Base interactions energy: -451.162 where: short stacking energy: -201.976 Base-Backbone interact. energy: 1.598 local terms energy: -223.226511 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -40.227 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -57.331 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: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -617.235148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.235148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.235148 (E_RNA) where: Base-Base interactions energy: -421.480 where: short stacking energy: -176.438 Base-Backbone interact. energy: -0.032 local terms energy: -195.723828 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -48.748 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: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -577.371141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.371141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.371141 (E_RNA) where: Base-Base interactions energy: -393.506 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.475 local terms energy: -183.390359 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -36.057 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -44.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -533.965496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.965496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.965496 (E_RNA) where: Base-Base interactions energy: -370.425 where: short stacking energy: -154.455 Base-Backbone interact. energy: 0.187 local terms energy: -163.727973 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -516.857234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.857234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.857234 (E_RNA) where: Base-Base interactions energy: -358.399 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.883 local terms energy: -157.574926 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -29.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -371.724660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.724660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.724660 (E_RNA) where: Base-Base interactions energy: -227.707 where: short stacking energy: -112.856 Base-Backbone interact. energy: 1.213 local terms energy: -145.230309 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -25.135 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: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -273.945364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.945364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.945364 (E_RNA) where: Base-Base interactions energy: -138.545 where: short stacking energy: -63.417 Base-Backbone interact. energy: -1.490 local terms energy: -133.909893 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -8.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -181.390994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.390994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.390994 (E_RNA) where: Base-Base interactions energy: -45.163 where: short stacking energy: -42.777 Base-Backbone interact. energy: -0.335 local terms energy: -135.893481 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -1.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -703.129641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.129641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.129641 (E_RNA) where: Base-Base interactions energy: -482.103 where: short stacking energy: -201.770 Base-Backbone interact. energy: -1.213 local terms energy: -219.813615 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -61.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -690.450820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.450820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.450820 (E_RNA) where: Base-Base interactions energy: -470.191 where: short stacking energy: -209.370 Base-Backbone interact. energy: 0.598 local terms energy: -220.857674 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -41.452 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -66.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -646.908510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.908510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.908510 (E_RNA) where: Base-Base interactions energy: -432.990 where: short stacking energy: -188.408 Base-Backbone interact. energy: -0.421 local terms energy: -213.496894 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -43.847 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -54.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -617.735977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.735977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.735977 (E_RNA) where: Base-Base interactions energy: -424.505 where: short stacking energy: -187.446 Base-Backbone interact. energy: -0.954 local terms energy: -192.277259 where: bonds (distance) C4'-P energy: -37.847 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -39.484 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -55.432 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: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -581.049273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.049273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.049273 (E_RNA) where: Base-Base interactions energy: -398.058 where: short stacking energy: -175.265 Base-Backbone interact. energy: -0.444 local terms energy: -182.547231 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -44.980 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: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -534.321062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.321062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.321062 (E_RNA) where: Base-Base interactions energy: -359.206 where: short stacking energy: -151.054 Base-Backbone interact. energy: -1.697 local terms energy: -173.418797 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -41.706 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -42.884 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: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -502.887665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.887665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.887665 (E_RNA) where: Base-Base interactions energy: -351.140 where: short stacking energy: -148.147 Base-Backbone interact. energy: -0.163 local terms energy: -151.584937 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -29.669 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: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -350.935633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.935633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.935633 (E_RNA) where: Base-Base interactions energy: -223.135 where: short stacking energy: -103.127 Base-Backbone interact. energy: 0.132 local terms energy: -127.932632 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -5.164 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: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -211.161762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.161762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.161762 (E_RNA) where: Base-Base interactions energy: -99.672 where: short stacking energy: -60.163 Base-Backbone interact. energy: -0.971 local terms energy: -110.518961 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: 4.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -190.815476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.815476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.815476 (E_RNA) where: Base-Base interactions energy: -85.863 where: short stacking energy: -59.376 Base-Backbone interact. energy: 0.972 local terms energy: -105.924498 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: 3.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -708.832776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.832776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.832776 (E_RNA) where: Base-Base interactions energy: -488.813 where: short stacking energy: -213.376 Base-Backbone interact. energy: -0.059 local terms energy: -219.961014 where: bonds (distance) C4'-P energy: -34.954 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -58.153 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: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -670.508847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.508847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.508847 (E_RNA) where: Base-Base interactions energy: -451.712 where: short stacking energy: -212.047 Base-Backbone interact. energy: 0.253 local terms energy: -219.049605 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -44.728 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -60.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -668.042293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.042293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.042293 (E_RNA) where: Base-Base interactions energy: -450.512 where: short stacking energy: -209.849 Base-Backbone interact. energy: 0.064 local terms energy: -217.594774 where: bonds (distance) C4'-P energy: -38.398 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -62.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -611.347544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.347544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.347544 (E_RNA) where: Base-Base interactions energy: -415.164 where: short stacking energy: -179.524 Base-Backbone interact. energy: -0.948 local terms energy: -195.235978 where: bonds (distance) C4'-P energy: -42.335 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -30.647 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -593.962106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.962106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.962106 (E_RNA) where: Base-Base interactions energy: -398.199 where: short stacking energy: -182.831 Base-Backbone interact. energy: 0.519 local terms energy: -196.281687 where: bonds (distance) C4'-P energy: -34.482 bonds (distance) P-C4' energy: -38.762 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -47.437 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: 426 Temperature: 1.150000 Total energy: -542.700150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.700150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.700150 (E_RNA) where: Base-Base interactions energy: -369.598 where: short stacking energy: -163.258 Base-Backbone interact. energy: 1.066 local terms energy: -174.167714 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -36.650 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -46.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -517.311519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.311519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.311519 (E_RNA) where: Base-Base interactions energy: -347.111 where: short stacking energy: -156.366 Base-Backbone interact. energy: 3.042 local terms energy: -173.242905 where: bonds (distance) C4'-P energy: -34.919 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -346.229358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.229358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.229358 (E_RNA) where: Base-Base interactions energy: -213.875 where: short stacking energy: -97.330 Base-Backbone interact. energy: -1.578 local terms energy: -130.776301 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -15.467 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: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -200.284411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.284411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.284411 (E_RNA) where: Base-Base interactions energy: -74.724 where: short stacking energy: -64.242 Base-Backbone interact. energy: -0.317 local terms energy: -125.243779 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -219.400054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.400054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.400054 (E_RNA) where: Base-Base interactions energy: -113.848 where: short stacking energy: -63.254 Base-Backbone interact. energy: -1.411 local terms energy: -104.141552 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: 8.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -714.437381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.437381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.437381 (E_RNA) where: Base-Base interactions energy: -484.102 where: short stacking energy: -222.330 Base-Backbone interact. energy: -0.335 local terms energy: -230.000763 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -56.972 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: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -674.422704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.422704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.422704 (E_RNA) where: Base-Base interactions energy: -449.413 where: short stacking energy: -201.792 Base-Backbone interact. energy: -0.352 local terms energy: -224.657424 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -45.626 flat angles C4'-P-C4' energy: -47.865 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -59.719 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: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -643.077118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.077118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.077118 (E_RNA) where: Base-Base interactions energy: -438.815 where: short stacking energy: -200.771 Base-Backbone interact. energy: -0.163 local terms energy: -204.099387 where: bonds (distance) C4'-P energy: -35.428 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -53.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -633.245542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.245542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.245542 (E_RNA) where: Base-Base interactions energy: -430.047 where: short stacking energy: -204.389 Base-Backbone interact. energy: 1.982 local terms energy: -205.179754 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -57.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -621.127478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.127478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.127478 (E_RNA) where: Base-Base interactions energy: -415.667 where: short stacking energy: -193.398 Base-Backbone interact. energy: -0.977 local terms energy: -204.483222 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -36.487 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -58.028 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: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -546.429593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.429593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.429593 (E_RNA) where: Base-Base interactions energy: -372.025 where: short stacking energy: -159.604 Base-Backbone interact. energy: -1.171 local terms energy: -173.233649 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -30.697 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -491.219731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.219731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.219731 (E_RNA) where: Base-Base interactions energy: -332.090 where: short stacking energy: -141.405 Base-Backbone interact. energy: -0.574 local terms energy: -158.555619 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -38.291 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -341.775082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.775082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.775082 (E_RNA) where: Base-Base interactions energy: -202.071 where: short stacking energy: -104.528 Base-Backbone interact. energy: 2.363 local terms energy: -142.067642 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -12.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -198.402472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.402472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.402472 (E_RNA) where: Base-Base interactions energy: -60.169 where: short stacking energy: -60.316 Base-Backbone interact. energy: -0.819 local terms energy: -137.414948 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -7.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -185.389508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.389508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.389508 (E_RNA) where: Base-Base interactions energy: -65.564 where: short stacking energy: -54.687 Base-Backbone interact. energy: 0.158 local terms energy: -119.983686 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -7.647 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: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -710.985840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.985840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.985840 (E_RNA) where: Base-Base interactions energy: -493.625 where: short stacking energy: -217.798 Base-Backbone interact. energy: -1.192 local terms energy: -216.168584 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -58.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -670.542607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.542607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.542607 (E_RNA) where: Base-Base interactions energy: -451.984 where: short stacking energy: -207.703 Base-Backbone interact. energy: -1.810 local terms energy: -216.748575 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -61.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -650.887107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.887107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.887107 (E_RNA) where: Base-Base interactions energy: -428.622 where: short stacking energy: -194.581 Base-Backbone interact. energy: 0.131 local terms energy: -222.396246 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -59.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -628.607743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.607743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.607743 (E_RNA) where: Base-Base interactions energy: -418.805 where: short stacking energy: -180.647 Base-Backbone interact. energy: -2.086 local terms energy: -207.716832 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -55.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -553.486092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.486092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.486092 (E_RNA) where: Base-Base interactions energy: -369.322 where: short stacking energy: -172.994 Base-Backbone interact. energy: -0.322 local terms energy: -183.841679 where: bonds (distance) C4'-P energy: -33.021 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -580.223969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.223969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.223969 (E_RNA) where: Base-Base interactions energy: -382.719 where: short stacking energy: -177.291 Base-Backbone interact. energy: -2.050 local terms energy: -195.455468 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -54.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -489.333044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.333044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.333044 (E_RNA) where: Base-Base interactions energy: -316.637 where: short stacking energy: -137.473 Base-Backbone interact. energy: -1.559 local terms energy: -171.137412 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -30.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -383.056449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.056449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.056449 (E_RNA) where: Base-Base interactions energy: -227.388 where: short stacking energy: -103.089 Base-Backbone interact. energy: -1.368 local terms energy: -154.300103 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -26.389 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: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -193.213281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.213281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.213281 (E_RNA) where: Base-Base interactions energy: -68.222 where: short stacking energy: -50.821 Base-Backbone interact. energy: -0.692 local terms energy: -124.299716 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: 3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -189.114535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.114535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.114535 (E_RNA) where: Base-Base interactions energy: -71.589 where: short stacking energy: -54.791 Base-Backbone interact. energy: 0.282 local terms energy: -117.807481 where: bonds (distance) C4'-P energy: -36.653 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -2.935 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: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -687.434569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.434569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.434569 (E_RNA) where: Base-Base interactions energy: -477.582 where: short stacking energy: -205.242 Base-Backbone interact. energy: -2.195 local terms energy: -207.657782 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -46.429 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -47.875 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: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -676.577540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.577540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.577540 (E_RNA) where: Base-Base interactions energy: -458.980 where: short stacking energy: -211.651 Base-Backbone interact. energy: 0.348 local terms energy: -217.945833 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -27.804 tors. eta vs tors. theta energy: -58.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -613.718708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.718708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.718708 (E_RNA) where: Base-Base interactions energy: -419.049 where: short stacking energy: -189.737 Base-Backbone interact. energy: -0.043 local terms energy: -194.626581 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -53.003 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: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -554.948410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.948410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.948410 (E_RNA) where: Base-Base interactions energy: -379.340 where: short stacking energy: -185.527 Base-Backbone interact. energy: -0.357 local terms energy: -175.251433 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -596.693061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.693061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.693061 (E_RNA) where: Base-Base interactions energy: -413.068 where: short stacking energy: -176.258 Base-Backbone interact. energy: -0.531 local terms energy: -183.094763 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -519.469228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.469228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.469228 (E_RNA) where: Base-Base interactions energy: -341.159 where: short stacking energy: -152.011 Base-Backbone interact. energy: -1.042 local terms energy: -177.267868 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -566.331418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.331418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.331418 (E_RNA) where: Base-Base interactions energy: -377.411 where: short stacking energy: -157.470 Base-Backbone interact. energy: 1.332 local terms energy: -190.252532 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -46.946 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: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -414.941820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.941820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.941820 (E_RNA) where: Base-Base interactions energy: -269.675 where: short stacking energy: -130.642 Base-Backbone interact. energy: 0.411 local terms energy: -145.677885 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -22.264 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: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -252.531434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.531434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.531434 (E_RNA) where: Base-Base interactions energy: -121.626 where: short stacking energy: -70.551 Base-Backbone interact. energy: 0.835 local terms energy: -131.740583 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -35.685 flat angles C4'-P-C4' energy: -39.356 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: 3.002 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: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -191.209112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.209112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.209112 (E_RNA) where: Base-Base interactions energy: -71.255 where: short stacking energy: -70.328 Base-Backbone interact. energy: 0.499 local terms energy: -120.453276 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -20.193 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: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -715.643657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.643657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.643657 (E_RNA) where: Base-Base interactions energy: -487.687 where: short stacking energy: -202.599 Base-Backbone interact. energy: 0.690 local terms energy: -228.646622 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -60.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -700.445981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.445981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.445981 (E_RNA) where: Base-Base interactions energy: -474.826 where: short stacking energy: -222.489 Base-Backbone interact. energy: -1.518 local terms energy: -224.102329 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -67.379 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: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -613.693239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.693239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.693239 (E_RNA) where: Base-Base interactions energy: -401.179 where: short stacking energy: -183.849 Base-Backbone interact. energy: 1.330 local terms energy: -213.843951 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -57.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -562.939125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.939125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.939125 (E_RNA) where: Base-Base interactions energy: -374.322 where: short stacking energy: -180.520 Base-Backbone interact. energy: -1.188 local terms energy: -187.428525 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -42.636 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: 430 Temperature: 1.100000 Total energy: -584.041223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.041223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.041223 (E_RNA) where: Base-Base interactions energy: -388.790 where: short stacking energy: -177.279 Base-Backbone interact. energy: -1.342 local terms energy: -193.909143 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -506.685154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.685154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.685154 (E_RNA) where: Base-Base interactions energy: -331.811 where: short stacking energy: -145.828 Base-Backbone interact. energy: 0.216 local terms energy: -175.090558 where: bonds (distance) C4'-P energy: -38.363 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -581.719879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.719879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.719879 (E_RNA) where: Base-Base interactions energy: -380.518 where: short stacking energy: -172.415 Base-Backbone interact. energy: -0.358 local terms energy: -200.843848 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -377.864749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.864749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.864749 (E_RNA) where: Base-Base interactions energy: -245.168 where: short stacking energy: -106.218 Base-Backbone interact. energy: -1.363 local terms energy: -131.334199 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -12.683 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: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -211.063139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.063139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.063139 (E_RNA) where: Base-Base interactions energy: -95.005 where: short stacking energy: -79.994 Base-Backbone interact. energy: 0.370 local terms energy: -116.428715 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -3.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -195.496849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.496849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.496849 (E_RNA) where: Base-Base interactions energy: -87.826 where: short stacking energy: -51.193 Base-Backbone interact. energy: -0.216 local terms energy: -107.455264 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -15.502 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: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -709.394147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.394147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.394147 (E_RNA) where: Base-Base interactions energy: -494.999 where: short stacking energy: -215.060 Base-Backbone interact. energy: -1.111 local terms energy: -213.284580 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -59.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -670.857632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.857632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.857632 (E_RNA) where: Base-Base interactions energy: -450.844 where: short stacking energy: -200.252 Base-Backbone interact. energy: -1.020 local terms energy: -218.993559 where: bonds (distance) C4'-P energy: -37.225 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -56.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -609.076038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.076038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.076038 (E_RNA) where: Base-Base interactions energy: -401.894 where: short stacking energy: -200.513 Base-Backbone interact. energy: -1.735 local terms energy: -205.447968 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -53.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -588.864246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.864246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.864246 (E_RNA) where: Base-Base interactions energy: -390.326 where: short stacking energy: -174.376 Base-Backbone interact. energy: -1.283 local terms energy: -197.255598 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -48.928 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: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -551.325554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.325554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.325554 (E_RNA) where: Base-Base interactions energy: -377.237 where: short stacking energy: -153.698 Base-Backbone interact. energy: 0.058 local terms energy: -174.146647 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -40.973 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -37.324 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: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -582.740037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.740037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.740037 (E_RNA) where: Base-Base interactions energy: -392.991 where: short stacking energy: -178.057 Base-Backbone interact. energy: -0.534 local terms energy: -189.215554 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -504.506121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.506121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.506121 (E_RNA) where: Base-Base interactions energy: -329.454 where: short stacking energy: -154.303 Base-Backbone interact. energy: -0.064 local terms energy: -174.988224 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -36.893 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: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -386.834199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.834199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.834199 (E_RNA) where: Base-Base interactions energy: -250.570 where: short stacking energy: -112.548 Base-Backbone interact. energy: -0.530 local terms energy: -135.734016 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -39.031 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -19.759 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: 431 Temperature: 1.300000 Total energy: -206.411203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.411203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.411203 (E_RNA) where: Base-Base interactions energy: -77.317 where: short stacking energy: -62.449 Base-Backbone interact. energy: -0.477 local terms energy: -128.618079 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -9.278 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: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -187.397205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.397205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.397205 (E_RNA) where: Base-Base interactions energy: -102.593 where: short stacking energy: -60.372 Base-Backbone interact. energy: -0.512 local terms energy: -84.292573 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -33.488 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -0.732 tors. eta vs tors. theta energy: 8.512 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: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -711.879448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.879448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.879448 (E_RNA) where: Base-Base interactions energy: -481.279 where: short stacking energy: -202.243 Base-Backbone interact. energy: -0.719 local terms energy: -229.881664 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -59.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -673.176257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.176257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.176257 (E_RNA) where: Base-Base interactions energy: -449.568 where: short stacking energy: -205.676 Base-Backbone interact. energy: -0.049 local terms energy: -223.559218 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -59.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -661.029429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.029429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.029429 (E_RNA) where: Base-Base interactions energy: -433.768 where: short stacking energy: -216.620 Base-Backbone interact. energy: -0.033 local terms energy: -227.228326 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -45.514 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -66.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -567.857744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.857744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.857744 (E_RNA) where: Base-Base interactions energy: -379.874 where: short stacking energy: -180.669 Base-Backbone interact. energy: -0.397 local terms energy: -187.587068 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -31.939 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -49.394 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: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -592.527012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.527012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.527012 (E_RNA) where: Base-Base interactions energy: -404.377 where: short stacking energy: -160.090 Base-Backbone interact. energy: 0.411 local terms energy: -188.560886 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -532.250423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.250423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.250423 (E_RNA) where: Base-Base interactions energy: -355.678 where: short stacking energy: -155.604 Base-Backbone interact. energy: -0.712 local terms energy: -175.860123 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -44.284 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: 432 Temperature: 1.200000 Total energy: -519.173736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.173736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.173736 (E_RNA) where: Base-Base interactions energy: -343.872 where: short stacking energy: -147.521 Base-Backbone interact. energy: 2.921 local terms energy: -178.223002 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -30.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -408.317291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.317291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.317291 (E_RNA) where: Base-Base interactions energy: -247.236 where: short stacking energy: -113.650 Base-Backbone interact. energy: -0.956 local terms energy: -160.125153 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -197.214111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.214111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.214111 (E_RNA) where: Base-Base interactions energy: -69.063 where: short stacking energy: -50.264 Base-Backbone interact. energy: -1.063 local terms energy: -127.088729 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -1.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -271.030319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.030319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.030319 (E_RNA) where: Base-Base interactions energy: -146.965 where: short stacking energy: -89.670 Base-Backbone interact. energy: 1.858 local terms energy: -125.922486 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -709.559887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.559887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.559887 (E_RNA) where: Base-Base interactions energy: -494.209 where: short stacking energy: -211.908 Base-Backbone interact. energy: 0.839 local terms energy: -216.189997 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -60.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -682.542648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.542648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.542648 (E_RNA) where: Base-Base interactions energy: -465.975 where: short stacking energy: -204.151 Base-Backbone interact. energy: -1.191 local terms energy: -215.376322 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -61.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -656.797536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.797536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.797536 (E_RNA) where: Base-Base interactions energy: -444.152 where: short stacking energy: -194.634 Base-Backbone interact. energy: 0.118 local terms energy: -212.763690 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -56.018 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: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -611.192000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.192000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.192000 (E_RNA) where: Base-Base interactions energy: -429.910 where: short stacking energy: -187.878 Base-Backbone interact. energy: -0.883 local terms energy: -180.398590 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -589.826930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.826930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.826930 (E_RNA) where: Base-Base interactions energy: -409.150 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.905 local terms energy: -179.772036 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -39.318 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -45.295 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: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -497.483009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.483009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.483009 (E_RNA) where: Base-Base interactions energy: -332.852 where: short stacking energy: -153.239 Base-Backbone interact. energy: -0.217 local terms energy: -164.414772 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -526.196759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.196759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.196759 (E_RNA) where: Base-Base interactions energy: -366.017 where: short stacking energy: -165.262 Base-Backbone interact. energy: 0.081 local terms energy: -160.260298 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -395.285421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.285421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.285421 (E_RNA) where: Base-Base interactions energy: -248.944 where: short stacking energy: -121.488 Base-Backbone interact. energy: 0.035 local terms energy: -146.376250 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -21.544 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: 433 Temperature: 1.300000 Total energy: -189.990594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.990594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.990594 (E_RNA) where: Base-Base interactions energy: -74.853 where: short stacking energy: -62.900 Base-Backbone interact. energy: 1.700 local terms energy: -116.836741 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -2.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -261.274187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.274187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.274187 (E_RNA) where: Base-Base interactions energy: -112.470 where: short stacking energy: -57.122 Base-Backbone interact. energy: -0.701 local terms energy: -148.104116 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -9.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -705.319762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.319762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.319762 (E_RNA) where: Base-Base interactions energy: -486.331 where: short stacking energy: -204.703 Base-Backbone interact. energy: -2.365 local terms energy: -216.623605 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: -56.670 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: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -676.647680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.647680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.647680 (E_RNA) where: Base-Base interactions energy: -453.487 where: short stacking energy: -199.860 Base-Backbone interact. energy: -0.149 local terms energy: -223.011530 where: bonds (distance) C4'-P energy: -36.951 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -61.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -660.828725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.828725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.828725 (E_RNA) where: Base-Base interactions energy: -443.571 where: short stacking energy: -204.885 Base-Backbone interact. energy: -0.083 local terms energy: -217.174998 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -61.699 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: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -621.151038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.151038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.151038 (E_RNA) where: Base-Base interactions energy: -424.542 where: short stacking energy: -188.942 Base-Backbone interact. energy: -0.675 local terms energy: -195.933996 where: bonds (distance) C4'-P energy: -38.974 bonds (distance) P-C4' energy: -39.433 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -49.748 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: 434 Temperature: 1.100000 Total energy: -582.560840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.560840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.560840 (E_RNA) where: Base-Base interactions energy: -391.170 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.620 local terms energy: -190.771344 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -44.525 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -39.236 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: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -477.416145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.416145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.416145 (E_RNA) where: Base-Base interactions energy: -295.707 where: short stacking energy: -129.509 Base-Backbone interact. energy: -0.139 local terms energy: -181.569935 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -525.469830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.469830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.469830 (E_RNA) where: Base-Base interactions energy: -358.334 where: short stacking energy: -148.727 Base-Backbone interact. energy: 0.517 local terms energy: -167.652509 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -400.931701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.931701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.931701 (E_RNA) where: Base-Base interactions energy: -252.653 where: short stacking energy: -114.373 Base-Backbone interact. energy: 1.168 local terms energy: -149.446986 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -19.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -258.527388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.527388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.527388 (E_RNA) where: Base-Base interactions energy: -131.105 where: short stacking energy: -69.149 Base-Backbone interact. energy: -1.443 local terms energy: -125.979079 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -1.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -187.901710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.901710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.901710 (E_RNA) where: Base-Base interactions energy: -78.579 where: short stacking energy: -53.783 Base-Backbone interact. energy: 0.084 local terms energy: -109.406360 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -4.813 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: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -706.355507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.355507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.355507 (E_RNA) where: Base-Base interactions energy: -492.078 where: short stacking energy: -212.468 Base-Backbone interact. energy: -1.167 local terms energy: -213.110707 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -58.956 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: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -679.787308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.787308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.787308 (E_RNA) where: Base-Base interactions energy: -447.275 where: short stacking energy: -208.375 Base-Backbone interact. energy: -2.291 local terms energy: -230.221182 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -46.103 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -64.424 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: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -651.463114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.463114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.463114 (E_RNA) where: Base-Base interactions energy: -438.963 where: short stacking energy: -199.720 Base-Backbone interact. energy: -0.725 local terms energy: -211.775191 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -38.944 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -59.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -617.451880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.451880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.451880 (E_RNA) where: Base-Base interactions energy: -410.546 where: short stacking energy: -180.423 Base-Backbone interact. energy: -1.746 local terms energy: -205.159683 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -52.544 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: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -618.057745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.057745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.057745 (E_RNA) where: Base-Base interactions energy: -418.888 where: short stacking energy: -198.370 Base-Backbone interact. energy: -1.328 local terms energy: -197.841697 where: bonds (distance) C4'-P energy: -36.924 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -53.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -542.202919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.202919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.202919 (E_RNA) where: Base-Base interactions energy: -370.803 where: short stacking energy: -166.200 Base-Backbone interact. energy: -1.463 local terms energy: -169.937125 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -43.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -496.620860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.620860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.620860 (E_RNA) where: Base-Base interactions energy: -320.461 where: short stacking energy: -143.354 Base-Backbone interact. energy: -0.620 local terms energy: -175.540685 where: bonds (distance) C4'-P energy: -33.210 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -36.597 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -31.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -398.033271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.033271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.033271 (E_RNA) where: Base-Base interactions energy: -254.050 where: short stacking energy: -109.349 Base-Backbone interact. energy: -0.005 local terms energy: -143.978347 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -40.893 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -13.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -235.465446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.465446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.465446 (E_RNA) where: Base-Base interactions energy: -118.557 where: short stacking energy: -63.700 Base-Backbone interact. energy: -0.938 local terms energy: -115.971246 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -38.015 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -0.793 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: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -193.886905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.886905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.886905 (E_RNA) where: Base-Base interactions energy: -75.280 where: short stacking energy: -58.289 Base-Backbone interact. energy: 0.011 local terms energy: -118.617895 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: 10.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -687.444819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.444819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.444819 (E_RNA) where: Base-Base interactions energy: -470.170 where: short stacking energy: -208.301 Base-Backbone interact. energy: 0.192 local terms energy: -217.466079 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -62.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -685.180634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.180634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.180634 (E_RNA) where: Base-Base interactions energy: -473.628 where: short stacking energy: -200.151 Base-Backbone interact. energy: -0.303 local terms energy: -211.249829 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -53.140 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: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -635.014920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.014920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.014920 (E_RNA) where: Base-Base interactions energy: -421.406 where: short stacking energy: -191.197 Base-Backbone interact. energy: -1.186 local terms energy: -212.422840 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -56.561 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: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -628.195482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.195482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.195482 (E_RNA) where: Base-Base interactions energy: -420.228 where: short stacking energy: -164.012 Base-Backbone interact. energy: 1.302 local terms energy: -209.269435 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -627.455628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.455628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.455628 (E_RNA) where: Base-Base interactions energy: -427.887 where: short stacking energy: -185.686 Base-Backbone interact. energy: 0.177 local terms energy: -199.746388 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: -49.522 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: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -529.623992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.623992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.623992 (E_RNA) where: Base-Base interactions energy: -342.773 where: short stacking energy: -146.241 Base-Backbone interact. energy: 1.848 local terms energy: -188.699123 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -40.184 flat angles C4'-P-C4' energy: -48.787 flat angles P-C4'-P energy: -22.722 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: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -512.746638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.746638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.746638 (E_RNA) where: Base-Base interactions energy: -334.038 where: short stacking energy: -144.146 Base-Backbone interact. energy: -1.872 local terms energy: -176.836200 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -42.185 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -25.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -399.633379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.633379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.633379 (E_RNA) where: Base-Base interactions energy: -260.289 where: short stacking energy: -105.025 Base-Backbone interact. energy: -0.701 local terms energy: -138.642490 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -16.956 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: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -228.823234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.823234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.823234 (E_RNA) where: Base-Base interactions energy: -118.711 where: short stacking energy: -74.937 Base-Backbone interact. energy: -0.551 local terms energy: -109.560933 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -13.807 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: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -179.814396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.814396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.814396 (E_RNA) where: Base-Base interactions energy: -68.230 where: short stacking energy: -66.608 Base-Backbone interact. energy: 2.823 local terms energy: -114.406862 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: 6.457 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: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -696.064340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.064340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.064340 (E_RNA) where: Base-Base interactions energy: -473.160 where: short stacking energy: -226.757 Base-Backbone interact. energy: 0.131 local terms energy: -223.034895 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -65.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -695.166501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.166501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.166501 (E_RNA) where: Base-Base interactions energy: -483.078 where: short stacking energy: -205.819 Base-Backbone interact. energy: -1.215 local terms energy: -210.872903 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -56.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -629.162700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.162700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.162700 (E_RNA) where: Base-Base interactions energy: -427.038 where: short stacking energy: -184.545 Base-Backbone interact. energy: 1.794 local terms energy: -203.918851 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -625.663434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.663434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.663434 (E_RNA) where: Base-Base interactions energy: -435.158 where: short stacking energy: -172.042 Base-Backbone interact. energy: -0.866 local terms energy: -189.639223 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -52.160 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: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -643.567316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.567316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.567316 (E_RNA) where: Base-Base interactions energy: -447.866 where: short stacking energy: -181.108 Base-Backbone interact. energy: -0.751 local terms energy: -194.950030 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -47.130 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: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -530.686574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.686574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.686574 (E_RNA) where: Base-Base interactions energy: -341.134 where: short stacking energy: -155.461 Base-Backbone interact. energy: -0.350 local terms energy: -189.202873 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -511.808316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.808316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.808316 (E_RNA) where: Base-Base interactions energy: -327.395 where: short stacking energy: -139.850 Base-Backbone interact. energy: 0.017 local terms energy: -184.430922 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -403.956501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.956501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.956501 (E_RNA) where: Base-Base interactions energy: -259.544 where: short stacking energy: -122.390 Base-Backbone interact. energy: 5.597 local terms energy: -150.008967 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -203.667430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.667430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.667430 (E_RNA) where: Base-Base interactions energy: -79.377 where: short stacking energy: -64.430 Base-Backbone interact. energy: 1.530 local terms energy: -125.819958 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -29.329 tors. eta vs tors. theta energy: 3.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -200.634760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.634760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.634760 (E_RNA) where: Base-Base interactions energy: -64.709 where: short stacking energy: -61.968 Base-Backbone interact. energy: -0.946 local terms energy: -134.979943 where: bonds (distance) C4'-P energy: -34.713 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: 1.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -692.577894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.577894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.577894 (E_RNA) where: Base-Base interactions energy: -456.317 where: short stacking energy: -218.365 Base-Backbone interact. energy: 0.721 local terms energy: -236.982048 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -50.292 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -63.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -680.842106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.842106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.842106 (E_RNA) where: Base-Base interactions energy: -472.791 where: short stacking energy: -201.061 Base-Backbone interact. energy: -0.797 local terms energy: -207.253917 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -40.774 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -53.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -641.509912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.509912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.509912 (E_RNA) where: Base-Base interactions energy: -443.181 where: short stacking energy: -193.084 Base-Backbone interact. energy: -0.374 local terms energy: -197.954637 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -52.181 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: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -626.249758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.249758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.249758 (E_RNA) where: Base-Base interactions energy: -433.561 where: short stacking energy: -188.287 Base-Backbone interact. energy: -0.270 local terms energy: -192.419212 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -47.196 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -628.756142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.756142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.756142 (E_RNA) where: Base-Base interactions energy: -449.946 where: short stacking energy: -193.539 Base-Backbone interact. energy: -1.558 local terms energy: -177.251985 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -36.999 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -51.531 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: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -538.314171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.314171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.314171 (E_RNA) where: Base-Base interactions energy: -364.527 where: short stacking energy: -160.736 Base-Backbone interact. energy: -0.573 local terms energy: -173.214161 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -47.671 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: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -524.593415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.593415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.593415 (E_RNA) where: Base-Base interactions energy: -350.732 where: short stacking energy: -158.060 Base-Backbone interact. energy: 1.793 local terms energy: -175.654217 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -35.693 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -435.600401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.600401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.600401 (E_RNA) where: Base-Base interactions energy: -301.630 where: short stacking energy: -139.926 Base-Backbone interact. energy: -0.434 local terms energy: -133.536286 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -23.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -194.277620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.277620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.277620 (E_RNA) where: Base-Base interactions energy: -78.957 where: short stacking energy: -48.743 Base-Backbone interact. energy: -0.946 local terms energy: -114.374672 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: 1.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -177.658442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.658442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.658442 (E_RNA) where: Base-Base interactions energy: -54.672 where: short stacking energy: -54.672 Base-Backbone interact. energy: -1.069 local terms energy: -121.917549 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -0.263 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: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -692.705497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.705497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.705497 (E_RNA) where: Base-Base interactions energy: -466.866 where: short stacking energy: -215.286 Base-Backbone interact. energy: -0.784 local terms energy: -225.055439 where: bonds (distance) C4'-P energy: -35.158 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -60.885 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: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -677.873591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.873591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.873591 (E_RNA) where: Base-Base interactions energy: -469.347 where: short stacking energy: -193.298 Base-Backbone interact. energy: -1.728 local terms energy: -206.798052 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -56.536 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: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -637.428695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.428695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.428695 (E_RNA) where: Base-Base interactions energy: -439.559 where: short stacking energy: -208.073 Base-Backbone interact. energy: 2.732 local terms energy: -200.601576 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -40.145 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -58.669 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: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -641.172173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.172173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.172173 (E_RNA) where: Base-Base interactions energy: -453.848 where: short stacking energy: -168.347 Base-Backbone interact. energy: 0.228 local terms energy: -187.551984 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -57.796 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: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -604.444466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.444466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.444466 (E_RNA) where: Base-Base interactions energy: -416.402 where: short stacking energy: -172.628 Base-Backbone interact. energy: -0.641 local terms energy: -187.400928 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -526.716218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.716218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.716218 (E_RNA) where: Base-Base interactions energy: -355.168 where: short stacking energy: -150.339 Base-Backbone interact. energy: -1.105 local terms energy: -170.442776 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -39.407 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -28.449 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: 439 Temperature: 1.200000 Total energy: -499.169673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.169673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.169673 (E_RNA) where: Base-Base interactions energy: -334.476 where: short stacking energy: -152.062 Base-Backbone interact. energy: -1.066 local terms energy: -163.627771 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -25.522 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: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -452.832927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.832927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.832927 (E_RNA) where: Base-Base interactions energy: -310.073 where: short stacking energy: -136.392 Base-Backbone interact. energy: -0.423 local terms energy: -142.337282 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -34.047 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -29.106 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: 439 Temperature: 1.300000 Total energy: -191.706944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.706944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.706944 (E_RNA) where: Base-Base interactions energy: -77.100 where: short stacking energy: -76.890 Base-Backbone interact. energy: -1.148 local terms energy: -113.458483 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: 0.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -193.151327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.151327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.151327 (E_RNA) where: Base-Base interactions energy: -87.265 where: short stacking energy: -68.593 Base-Backbone interact. energy: -0.584 local terms energy: -105.301494 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -1.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -683.353679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.353679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.353679 (E_RNA) where: Base-Base interactions energy: -473.680 where: short stacking energy: -194.932 Base-Backbone interact. energy: -0.809 local terms energy: -208.864708 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -49.391 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -53.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -675.626721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.626721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.626721 (E_RNA) where: Base-Base interactions energy: -457.996 where: short stacking energy: -207.733 Base-Backbone interact. energy: -1.141 local terms energy: -216.488945 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -50.332 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -59.912 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: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -649.879679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.879679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.879679 (E_RNA) where: Base-Base interactions energy: -441.293 where: short stacking energy: -204.469 Base-Backbone interact. energy: -1.380 local terms energy: -207.207063 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -56.809 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: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -629.851092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.851092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.851092 (E_RNA) where: Base-Base interactions energy: -423.774 where: short stacking energy: -203.125 Base-Backbone interact. energy: -1.042 local terms energy: -205.035877 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -64.943 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: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -616.627617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.627617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.627617 (E_RNA) where: Base-Base interactions energy: -418.193 where: short stacking energy: -174.464 Base-Backbone interact. energy: -1.414 local terms energy: -197.020257 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -527.313875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.313875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.313875 (E_RNA) where: Base-Base interactions energy: -364.910 where: short stacking energy: -159.433 Base-Backbone interact. energy: 2.199 local terms energy: -164.603235 where: bonds (distance) C4'-P energy: -35.902 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -453.182039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.182039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.182039 (E_RNA) where: Base-Base interactions energy: -293.643 where: short stacking energy: -136.097 Base-Backbone interact. energy: 2.784 local terms energy: -162.323242 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -36.315 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: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -457.318464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.318464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.318464 (E_RNA) where: Base-Base interactions energy: -293.906 where: short stacking energy: -137.519 Base-Backbone interact. energy: -0.255 local terms energy: -163.157934 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -41.667 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: 440 Temperature: 1.300000 Total energy: -208.223145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.223145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.223145 (E_RNA) where: Base-Base interactions energy: -61.663 where: short stacking energy: -55.785 Base-Backbone interact. energy: -2.841 local terms energy: -143.718971 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -21.673 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: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -207.856222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.856222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.856222 (E_RNA) where: Base-Base interactions energy: -86.139 where: short stacking energy: -58.859 Base-Backbone interact. energy: 0.947 local terms energy: -122.664035 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -1.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -697.186731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.186731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.186731 (E_RNA) where: Base-Base interactions energy: -474.863 where: short stacking energy: -191.679 Base-Backbone interact. energy: -1.012 local terms energy: -221.311266 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -55.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -675.866676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.866676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.866676 (E_RNA) where: Base-Base interactions energy: -463.000 where: short stacking energy: -209.030 Base-Backbone interact. energy: -1.109 local terms energy: -211.758035 where: bonds (distance) C4'-P energy: -34.940 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -59.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -646.325379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.325379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.325379 (E_RNA) where: Base-Base interactions energy: -434.565 where: short stacking energy: -191.122 Base-Backbone interact. energy: -1.441 local terms energy: -210.320031 where: bonds (distance) C4'-P energy: -38.631 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -56.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -609.489963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.489963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.489963 (E_RNA) where: Base-Base interactions energy: -418.635 where: short stacking energy: -177.230 Base-Backbone interact. energy: -1.486 local terms energy: -189.368599 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -43.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -585.874731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.874731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.874731 (E_RNA) where: Base-Base interactions energy: -396.018 where: short stacking energy: -179.067 Base-Backbone interact. energy: -1.006 local terms energy: -188.850806 where: bonds (distance) C4'-P energy: -39.615 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -542.354832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.354832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.354832 (E_RNA) where: Base-Base interactions energy: -368.879 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.599 local terms energy: -172.877026 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -470.734003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.734003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.734003 (E_RNA) where: Base-Base interactions energy: -305.140 where: short stacking energy: -127.794 Base-Backbone interact. energy: 0.616 local terms energy: -166.210242 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -37.338 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -25.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -400.777004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.777004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.777004 (E_RNA) where: Base-Base interactions energy: -259.845 where: short stacking energy: -132.694 Base-Backbone interact. energy: -0.821 local terms energy: -140.110682 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -17.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -184.653784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.653784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.653784 (E_RNA) where: Base-Base interactions energy: -56.297 where: short stacking energy: -56.297 Base-Backbone interact. energy: -0.344 local terms energy: -128.013178 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: 1.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -174.244104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.244104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.244104 (E_RNA) where: Base-Base interactions energy: -59.574 where: short stacking energy: -34.750 Base-Backbone interact. energy: 0.240 local terms energy: -114.910974 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: 10.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -702.633493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.633493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.633493 (E_RNA) where: Base-Base interactions energy: -491.654 where: short stacking energy: -203.421 Base-Backbone interact. energy: 0.120 local terms energy: -211.099111 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -50.492 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: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -663.752797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.752797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.752797 (E_RNA) where: Base-Base interactions energy: -453.064 where: short stacking energy: -210.194 Base-Backbone interact. energy: 1.132 local terms energy: -211.820502 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -54.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -620.023009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.023009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.023009 (E_RNA) where: Base-Base interactions energy: -417.396 where: short stacking energy: -182.557 Base-Backbone interact. energy: -0.672 local terms energy: -201.954780 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -623.374327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.374327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.374327 (E_RNA) where: Base-Base interactions energy: -416.305 where: short stacking energy: -189.912 Base-Backbone interact. energy: -0.487 local terms energy: -206.581889 where: bonds (distance) C4'-P energy: -35.654 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -41.313 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -54.223 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: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -623.434405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.434405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.434405 (E_RNA) where: Base-Base interactions energy: -413.299 where: short stacking energy: -184.817 Base-Backbone interact. energy: -0.043 local terms energy: -210.092263 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -56.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -539.474454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.474454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.474454 (E_RNA) where: Base-Base interactions energy: -353.881 where: short stacking energy: -162.477 Base-Backbone interact. energy: -1.313 local terms energy: -184.280595 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -42.442 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -44.674 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: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -455.553451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.553451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.553451 (E_RNA) where: Base-Base interactions energy: -301.491 where: short stacking energy: -117.022 Base-Backbone interact. energy: -0.851 local terms energy: -153.211724 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -22.319 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: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -389.402216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.402216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.402216 (E_RNA) where: Base-Base interactions energy: -238.136 where: short stacking energy: -125.880 Base-Backbone interact. energy: 2.254 local terms energy: -153.519960 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -27.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -189.012306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.012306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.012306 (E_RNA) where: Base-Base interactions energy: -67.413 where: short stacking energy: -61.509 Base-Backbone interact. energy: -0.566 local terms energy: -121.033625 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: 7.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -195.597242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.597242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.597242 (E_RNA) where: Base-Base interactions energy: -71.193 where: short stacking energy: -66.325 Base-Backbone interact. energy: -0.846 local terms energy: -123.557442 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -37.050 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -0.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -706.119200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.119200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.119200 (E_RNA) where: Base-Base interactions energy: -483.962 where: short stacking energy: -200.814 Base-Backbone interact. energy: -0.481 local terms energy: -221.676330 where: bonds (distance) C4'-P energy: -48.940 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -41.044 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -52.135 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: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -664.942678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.942678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.942678 (E_RNA) where: Base-Base interactions energy: -441.798 where: short stacking energy: -204.477 Base-Backbone interact. energy: -0.847 local terms energy: -222.298112 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -60.668 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: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -611.496302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.496302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.496302 (E_RNA) where: Base-Base interactions energy: -424.674 where: short stacking energy: -186.782 Base-Backbone interact. energy: -1.450 local terms energy: -185.372067 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -578.791808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.791808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.791808 (E_RNA) where: Base-Base interactions energy: -390.561 where: short stacking energy: -197.290 Base-Backbone interact. energy: 0.094 local terms energy: -188.324802 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -46.302 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -49.485 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: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -590.230601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.230601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.230601 (E_RNA) where: Base-Base interactions energy: -398.001 where: short stacking energy: -180.532 Base-Backbone interact. energy: 0.753 local terms energy: -192.982831 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -40.565 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -525.000304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.000304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.000304 (E_RNA) where: Base-Base interactions energy: -345.635 where: short stacking energy: -149.492 Base-Backbone interact. energy: -0.201 local terms energy: -179.163978 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -452.546095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.546095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.546095 (E_RNA) where: Base-Base interactions energy: -303.815 where: short stacking energy: -136.780 Base-Backbone interact. energy: -0.437 local terms energy: -148.293731 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -24.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -387.687739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.687739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.687739 (E_RNA) where: Base-Base interactions energy: -242.874 where: short stacking energy: -112.860 Base-Backbone interact. energy: 0.425 local terms energy: -145.239398 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -22.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -293.328486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.328486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.328486 (E_RNA) where: Base-Base interactions energy: -180.101 where: short stacking energy: -84.782 Base-Backbone interact. energy: -0.109 local terms energy: -113.118860 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -7.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -185.302388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.302388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.302388 (E_RNA) where: Base-Base interactions energy: -65.596 where: short stacking energy: -52.078 Base-Backbone interact. energy: 1.083 local terms energy: -120.789797 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -36.539 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -1.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -698.420671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.420671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.420671 (E_RNA) where: Base-Base interactions energy: -488.733 where: short stacking energy: -200.111 Base-Backbone interact. energy: 0.707 local terms energy: -210.394442 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -48.004 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -52.213 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: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -668.479976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.479976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.479976 (E_RNA) where: Base-Base interactions energy: -442.510 where: short stacking energy: -199.513 Base-Backbone interact. energy: 1.804 local terms energy: -227.774527 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -66.413 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: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -632.518676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.518676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.518676 (E_RNA) where: Base-Base interactions energy: -434.689 where: short stacking energy: -184.903 Base-Backbone interact. energy: 0.539 local terms energy: -198.368944 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -40.141 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -56.020 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: 444 Temperature: 1.050000 Total energy: -581.422500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.422500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.422500 (E_RNA) where: Base-Base interactions energy: -385.464 where: short stacking energy: -183.123 Base-Backbone interact. energy: -0.926 local terms energy: -195.033033 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -601.602967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.602967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.602967 (E_RNA) where: Base-Base interactions energy: -398.482 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.137 local terms energy: -202.984198 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -553.472257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.472257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.472257 (E_RNA) where: Base-Base interactions energy: -376.822 where: short stacking energy: -158.570 Base-Backbone interact. energy: -0.694 local terms energy: -175.956941 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -439.058307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.058307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.058307 (E_RNA) where: Base-Base interactions energy: -272.242 where: short stacking energy: -143.118 Base-Backbone interact. energy: 2.847 local terms energy: -169.662730 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -35.637 flat angles C4'-P-C4' energy: -37.392 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -456.082770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.082770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.082770 (E_RNA) where: Base-Base interactions energy: -293.304 where: short stacking energy: -121.864 Base-Backbone interact. energy: -1.781 local terms energy: -160.997478 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -35.822 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -22.948 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: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -290.438182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.438182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.438182 (E_RNA) where: Base-Base interactions energy: -155.038 where: short stacking energy: -80.876 Base-Backbone interact. energy: 2.718 local terms energy: -138.118140 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -9.632 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: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -186.266051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.266051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.266051 (E_RNA) where: Base-Base interactions energy: -72.275 where: short stacking energy: -48.976 Base-Backbone interact. energy: 3.338 local terms energy: -117.329495 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: 2.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -706.630200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.630200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.630200 (E_RNA) where: Base-Base interactions energy: -493.720 where: short stacking energy: -211.125 Base-Backbone interact. energy: -1.615 local terms energy: -211.294457 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -44.084 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -55.229 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: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -667.008296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.008296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.008296 (E_RNA) where: Base-Base interactions energy: -434.567 where: short stacking energy: -206.506 Base-Backbone interact. energy: -0.882 local terms energy: -231.558903 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -62.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -628.894969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.894969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.894969 (E_RNA) where: Base-Base interactions energy: -422.731 where: short stacking energy: -190.812 Base-Backbone interact. energy: -1.163 local terms energy: -205.001248 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -604.648716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.648716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.648716 (E_RNA) where: Base-Base interactions energy: -403.235 where: short stacking energy: -174.281 Base-Backbone interact. energy: -0.642 local terms energy: -200.771466 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -635.347409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.347409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.347409 (E_RNA) where: Base-Base interactions energy: -429.337 where: short stacking energy: -190.060 Base-Backbone interact. energy: 0.599 local terms energy: -206.610059 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -56.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -513.369547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.369547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.369547 (E_RNA) where: Base-Base interactions energy: -340.493 where: short stacking energy: -134.028 Base-Backbone interact. energy: 0.420 local terms energy: -173.296169 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -40.024 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -429.251382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.251382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.251382 (E_RNA) where: Base-Base interactions energy: -246.694 where: short stacking energy: -119.873 Base-Backbone interact. energy: 0.940 local terms energy: -183.497231 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -450.548447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.548447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.548447 (E_RNA) where: Base-Base interactions energy: -291.100 where: short stacking energy: -133.919 Base-Backbone interact. energy: -3.437 local terms energy: -156.011522 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -37.592 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -269.358218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.358218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.358218 (E_RNA) where: Base-Base interactions energy: -139.705 where: short stacking energy: -71.202 Base-Backbone interact. energy: -0.663 local terms energy: -128.989760 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: 0.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -193.320216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.320216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.320216 (E_RNA) where: Base-Base interactions energy: -77.759 where: short stacking energy: -57.571 Base-Backbone interact. energy: 0.519 local terms energy: -116.080416 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: 1.761 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: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -700.026763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.026763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.026763 (E_RNA) where: Base-Base interactions energy: -491.347 where: short stacking energy: -206.944 Base-Backbone interact. energy: -0.827 local terms energy: -207.852433 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -677.550559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.550559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.550559 (E_RNA) where: Base-Base interactions energy: -454.011 where: short stacking energy: -206.721 Base-Backbone interact. energy: -1.197 local terms energy: -222.342565 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -63.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -650.158866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.158866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.158866 (E_RNA) where: Base-Base interactions energy: -446.399 where: short stacking energy: -188.794 Base-Backbone interact. energy: -0.334 local terms energy: -203.426134 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -58.044 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: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -596.575853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.575853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.575853 (E_RNA) where: Base-Base interactions energy: -400.073 where: short stacking energy: -178.211 Base-Backbone interact. energy: -0.349 local terms energy: -196.154377 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -45.739 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -46.942 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: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -632.221559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.221559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.221559 (E_RNA) where: Base-Base interactions energy: -440.644 where: short stacking energy: -178.587 Base-Backbone interact. energy: -0.343 local terms energy: -191.234247 where: bonds (distance) C4'-P energy: -36.160 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -48.988 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: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -509.823990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.823990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.823990 (E_RNA) where: Base-Base interactions energy: -339.657 where: short stacking energy: -151.886 Base-Backbone interact. energy: -0.014 local terms energy: -170.152075 where: bonds (distance) C4'-P energy: -32.823 bonds (distance) P-C4' energy: -40.022 flat angles C4'-P-C4' energy: -38.874 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -33.898 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: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -436.516115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.516115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.516115 (E_RNA) where: Base-Base interactions energy: -270.855 where: short stacking energy: -134.611 Base-Backbone interact. energy: -0.103 local terms energy: -165.558997 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -31.151 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: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -418.252467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.252467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.252467 (E_RNA) where: Base-Base interactions energy: -271.186 where: short stacking energy: -109.001 Base-Backbone interact. energy: -1.093 local terms energy: -145.973725 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -41.651 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -13.520 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: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -243.987553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.987553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.987553 (E_RNA) where: Base-Base interactions energy: -126.740 where: short stacking energy: -67.673 Base-Backbone interact. energy: 2.264 local terms energy: -119.511666 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: 2.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -195.166718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.166718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.166718 (E_RNA) where: Base-Base interactions energy: -75.909 where: short stacking energy: -39.822 Base-Backbone interact. energy: -1.505 local terms energy: -117.752671 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: 9.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -695.313755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.313755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.313755 (E_RNA) where: Base-Base interactions energy: -484.217 where: short stacking energy: -207.369 Base-Backbone interact. energy: 0.916 local terms energy: -212.012744 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -57.154 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: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -656.580751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.580751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.580751 (E_RNA) where: Base-Base interactions energy: -439.456 where: short stacking energy: -193.950 Base-Backbone interact. energy: -0.485 local terms energy: -216.639388 where: bonds (distance) C4'-P energy: -46.996 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -55.089 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: 447 Temperature: 1.000000 Total energy: -650.953613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.953613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.953613 (E_RNA) where: Base-Base interactions energy: -447.772 where: short stacking energy: -186.774 Base-Backbone interact. energy: -0.427 local terms energy: -202.754831 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -642.903138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.903138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.903138 (E_RNA) where: Base-Base interactions energy: -441.389 where: short stacking energy: -188.565 Base-Backbone interact. energy: -1.537 local terms energy: -199.977540 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -562.260575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.260575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.260575 (E_RNA) where: Base-Base interactions energy: -372.143 where: short stacking energy: -157.986 Base-Backbone interact. energy: -0.617 local terms energy: -189.500372 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -45.399 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: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -508.427374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.427374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.427374 (E_RNA) where: Base-Base interactions energy: -328.380 where: short stacking energy: -136.361 Base-Backbone interact. energy: -2.319 local terms energy: -177.727998 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -35.404 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -447.478654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.478654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.478654 (E_RNA) where: Base-Base interactions energy: -289.318 where: short stacking energy: -142.625 Base-Backbone interact. energy: -0.701 local terms energy: -157.459624 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -39.673 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: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -429.420447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.420447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.420447 (E_RNA) where: Base-Base interactions energy: -281.229 where: short stacking energy: -115.660 Base-Backbone interact. energy: -0.658 local terms energy: -147.533429 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -34.023 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -25.085 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: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -245.226242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.226242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.226242 (E_RNA) where: Base-Base interactions energy: -102.012 where: short stacking energy: -72.968 Base-Backbone interact. energy: -1.607 local terms energy: -141.606713 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -36.016 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -7.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -209.554206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.554206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.554206 (E_RNA) where: Base-Base interactions energy: -89.995 where: short stacking energy: -64.838 Base-Backbone interact. energy: 2.687 local terms energy: -122.246163 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -37.924 flat angles P-C4'-P energy: -11.227 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: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -703.488905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.488905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.488905 (E_RNA) where: Base-Base interactions energy: -483.454 where: short stacking energy: -197.608 Base-Backbone interact. energy: -0.334 local terms energy: -219.700748 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -50.170 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: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -678.700796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.700796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.700796 (E_RNA) where: Base-Base interactions energy: -453.257 where: short stacking energy: -207.408 Base-Backbone interact. energy: -0.682 local terms energy: -224.762182 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -31.110 tors. eta vs tors. theta energy: -65.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -655.985433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.985433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.985433 (E_RNA) where: Base-Base interactions energy: -463.488 where: short stacking energy: -186.956 Base-Backbone interact. energy: -0.680 local terms energy: -191.817847 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -38.099 flat angles C4'-P-C4' energy: -41.401 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -47.654 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: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -617.707810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.707810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.707810 (E_RNA) where: Base-Base interactions energy: -415.790 where: short stacking energy: -173.027 Base-Backbone interact. energy: -0.257 local terms energy: -201.660659 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -55.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -580.911838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.911838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.911838 (E_RNA) where: Base-Base interactions energy: -383.946 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.077 local terms energy: -196.888134 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -509.175640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.175640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.175640 (E_RNA) where: Base-Base interactions energy: -332.766 where: short stacking energy: -143.699 Base-Backbone interact. energy: 2.000 local terms energy: -178.408947 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -40.259 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: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -465.080292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.080292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.080292 (E_RNA) where: Base-Base interactions energy: -300.550 where: short stacking energy: -136.089 Base-Backbone interact. energy: -0.819 local terms energy: -163.711552 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -25.240 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: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -417.622496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.622496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.622496 (E_RNA) where: Base-Base interactions energy: -261.924 where: short stacking energy: -107.904 Base-Backbone interact. energy: 0.165 local terms energy: -155.863769 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -24.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -255.039394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.039394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.039394 (E_RNA) where: Base-Base interactions energy: -114.669 where: short stacking energy: -59.934 Base-Backbone interact. energy: -0.946 local terms energy: -139.424522 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -40.144 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -0.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -176.156331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.156331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.156331 (E_RNA) where: Base-Base interactions energy: -55.214 where: short stacking energy: -55.006 Base-Backbone interact. energy: -0.564 local terms energy: -120.378602 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -39.413 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -17.398 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: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -716.892508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.892508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.892508 (E_RNA) where: Base-Base interactions energy: -496.900 where: short stacking energy: -194.978 Base-Backbone interact. energy: -0.630 local terms energy: -219.362534 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -55.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -677.032259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.032259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.032259 (E_RNA) where: Base-Base interactions energy: -450.941 where: short stacking energy: -199.803 Base-Backbone interact. energy: -2.189 local terms energy: -223.902537 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -57.459 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: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -646.272667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.272667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.272667 (E_RNA) where: Base-Base interactions energy: -438.518 where: short stacking energy: -182.602 Base-Backbone interact. energy: -1.754 local terms energy: -206.001357 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -39.695 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -52.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -625.916880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.916880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.916880 (E_RNA) where: Base-Base interactions energy: -431.116 where: short stacking energy: -194.064 Base-Backbone interact. energy: -0.243 local terms energy: -194.558471 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -39.104 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -580.487370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.487370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.487370 (E_RNA) where: Base-Base interactions energy: -394.032 where: short stacking energy: -174.611 Base-Backbone interact. energy: -0.202 local terms energy: -186.253190 where: bonds (distance) C4'-P energy: -35.976 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -521.990595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.990595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.990595 (E_RNA) where: Base-Base interactions energy: -349.140 where: short stacking energy: -131.463 Base-Backbone interact. energy: 0.269 local terms energy: -173.119277 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -446.026432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.026432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.026432 (E_RNA) where: Base-Base interactions energy: -293.431 where: short stacking energy: -119.754 Base-Backbone interact. energy: -2.065 local terms energy: -150.529831 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -36.120 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -25.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -426.310416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.310416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.310416 (E_RNA) where: Base-Base interactions energy: -275.102 where: short stacking energy: -102.687 Base-Backbone interact. energy: 0.967 local terms energy: -152.175147 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -202.496931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.496931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.496931 (E_RNA) where: Base-Base interactions energy: -76.576 where: short stacking energy: -65.216 Base-Backbone interact. energy: -0.094 local terms energy: -125.827030 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -7.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -203.059373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.059373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.059373 (E_RNA) where: Base-Base interactions energy: -93.960 where: short stacking energy: -72.822 Base-Backbone interact. energy: -0.827 local terms energy: -108.272028 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -12.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -686.584647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.584647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.584647 (E_RNA) where: Base-Base interactions energy: -480.399 where: short stacking energy: -183.585 Base-Backbone interact. energy: -1.157 local terms energy: -205.029144 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -46.380 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -53.365 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: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -670.966653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.966653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.966653 (E_RNA) where: Base-Base interactions energy: -457.865 where: short stacking energy: -201.155 Base-Backbone interact. energy: 0.157 local terms energy: -213.258885 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -56.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -652.069311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.069311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.069311 (E_RNA) where: Base-Base interactions energy: -456.081 where: short stacking energy: -193.686 Base-Backbone interact. energy: 2.301 local terms energy: -198.289191 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -56.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -625.121113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.121113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.121113 (E_RNA) where: Base-Base interactions energy: -420.867 where: short stacking energy: -177.556 Base-Backbone interact. energy: 0.311 local terms energy: -204.565014 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -49.645 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -45.540 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: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -576.925542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.925542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.925542 (E_RNA) where: Base-Base interactions energy: -383.156 where: short stacking energy: -180.864 Base-Backbone interact. energy: 0.309 local terms energy: -194.078760 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -42.631 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: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -542.283478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.283478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.283478 (E_RNA) where: Base-Base interactions energy: -350.006 where: short stacking energy: -156.523 Base-Backbone interact. energy: -0.924 local terms energy: -191.354189 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -35.158 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -407.471328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.471328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.471328 (E_RNA) where: Base-Base interactions energy: -251.428 where: short stacking energy: -116.790 Base-Backbone interact. energy: -1.691 local terms energy: -154.352157 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -37.859 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -20.121 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: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -413.025516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.025516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.025516 (E_RNA) where: Base-Base interactions energy: -271.119 where: short stacking energy: -132.139 Base-Backbone interact. energy: -0.116 local terms energy: -141.790927 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -28.163 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: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -201.074335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.074335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.074335 (E_RNA) where: Base-Base interactions energy: -77.668 where: short stacking energy: -55.927 Base-Backbone interact. energy: 0.566 local terms energy: -123.972381 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -3.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -187.717068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.717068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.717068 (E_RNA) where: Base-Base interactions energy: -67.199 where: short stacking energy: -62.027 Base-Backbone interact. energy: -1.062 local terms energy: -119.456141 where: bonds (distance) C4'-P energy: -34.352 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -1.417 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: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -697.936454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.936454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.936454 (E_RNA) where: Base-Base interactions energy: -480.590 where: short stacking energy: -214.758 Base-Backbone interact. energy: -0.814 local terms energy: -216.532673 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -45.512 flat angles P-C4'-P energy: -29.620 tors. eta vs tors. theta energy: -55.181 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: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -689.529160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.529160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.529160 (E_RNA) where: Base-Base interactions energy: -475.206 where: short stacking energy: -207.863 Base-Backbone interact. energy: -1.373 local terms energy: -212.950838 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -57.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -670.366202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.366202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.366202 (E_RNA) where: Base-Base interactions energy: -451.526 where: short stacking energy: -205.914 Base-Backbone interact. energy: -0.266 local terms energy: -218.574070 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -37.960 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -59.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -643.815036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.815036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.815036 (E_RNA) where: Base-Base interactions energy: -434.405 where: short stacking energy: -189.802 Base-Backbone interact. energy: -0.046 local terms energy: -209.364205 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -58.924 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: 2 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -554.862216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.862216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.862216 (E_RNA) where: Base-Base interactions energy: -382.159 where: short stacking energy: -157.104 Base-Backbone interact. energy: 1.200 local terms energy: -173.902334 where: bonds (distance) C4'-P energy: -33.412 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -44.063 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: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -538.731483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.731483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.731483 (E_RNA) where: Base-Base interactions energy: -353.152 where: short stacking energy: -151.419 Base-Backbone interact. energy: -0.314 local terms energy: -185.265947 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -384.699092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.699092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.699092 (E_RNA) where: Base-Base interactions energy: -242.633 where: short stacking energy: -112.963 Base-Backbone interact. energy: -0.833 local terms energy: -141.233856 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -12.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -413.873682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.873682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.873682 (E_RNA) where: Base-Base interactions energy: -273.695 where: short stacking energy: -137.752 Base-Backbone interact. energy: -0.174 local terms energy: -140.004450 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -24.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -222.920354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.920354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.920354 (E_RNA) where: Base-Base interactions energy: -109.534 where: short stacking energy: -69.296 Base-Backbone interact. energy: 1.975 local terms energy: -115.361617 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: 0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -182.238694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.238694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.238694 (E_RNA) where: Base-Base interactions energy: -60.577 where: short stacking energy: -56.547 Base-Backbone interact. energy: -0.600 local terms energy: -121.061736 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: 0.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -691.566725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.566725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.566725 (E_RNA) where: Base-Base interactions energy: -482.375 where: short stacking energy: -202.332 Base-Backbone interact. energy: -0.666 local terms energy: -208.525087 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -52.964 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: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -658.812125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.812125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.812125 (E_RNA) where: Base-Base interactions energy: -448.980 where: short stacking energy: -187.351 Base-Backbone interact. energy: -2.148 local terms energy: -207.683815 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -675.315901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.315901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.315901 (E_RNA) where: Base-Base interactions energy: -463.656 where: short stacking energy: -209.595 Base-Backbone interact. energy: -1.684 local terms energy: -209.976283 where: bonds (distance) C4'-P energy: -37.164 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -58.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -635.987430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.987430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.987430 (E_RNA) where: Base-Base interactions energy: -442.974 where: short stacking energy: -195.268 Base-Backbone interact. energy: -0.498 local terms energy: -192.514947 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -54.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -564.054113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.054113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.054113 (E_RNA) where: Base-Base interactions energy: -377.869 where: short stacking energy: -161.425 Base-Backbone interact. energy: 0.785 local terms energy: -186.970305 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -40.419 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -41.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -540.088319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.088319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.088319 (E_RNA) where: Base-Base interactions energy: -346.339 where: short stacking energy: -173.219 Base-Backbone interact. energy: -0.398 local terms energy: -193.352031 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -40.957 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -449.550952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.550952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.550952 (E_RNA) where: Base-Base interactions energy: -283.340 where: short stacking energy: -129.034 Base-Backbone interact. energy: -0.996 local terms energy: -165.214491 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -26.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -363.824427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.824427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.824427 (E_RNA) where: Base-Base interactions energy: -225.933 where: short stacking energy: -100.948 Base-Backbone interact. energy: -1.554 local terms energy: -136.337999 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -11.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -197.151930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.151930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.151930 (E_RNA) where: Base-Base interactions energy: -58.241 where: short stacking energy: -40.423 Base-Backbone interact. energy: -0.093 local terms energy: -138.817931 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -195.288851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.288851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.288851 (E_RNA) where: Base-Base interactions energy: -79.678 where: short stacking energy: -47.747 Base-Backbone interact. energy: 2.846 local terms energy: -118.456622 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: 3.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -685.468906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.468906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.468906 (E_RNA) where: Base-Base interactions energy: -466.252 where: short stacking energy: -206.615 Base-Backbone interact. energy: -0.915 local terms energy: -218.302230 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -56.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -679.402598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.402598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.402598 (E_RNA) where: Base-Base interactions energy: -462.492 where: short stacking energy: -204.001 Base-Backbone interact. energy: 0.507 local terms energy: -217.417317 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -47.570 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -57.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -665.151164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.151164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.151164 (E_RNA) where: Base-Base interactions energy: -458.909 where: short stacking energy: -212.238 Base-Backbone interact. energy: -0.217 local terms energy: -206.025453 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -29.781 tors. eta vs tors. theta energy: -62.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -630.525946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.525946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.525946 (E_RNA) where: Base-Base interactions energy: -415.640 where: short stacking energy: -192.166 Base-Backbone interact. energy: -0.798 local terms energy: -214.088644 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -57.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -580.646394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.646394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.646394 (E_RNA) where: Base-Base interactions energy: -394.343 where: short stacking energy: -173.640 Base-Backbone interact. energy: -1.742 local terms energy: -184.561707 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -38.012 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -45.662 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: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -553.341523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.341523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.341523 (E_RNA) where: Base-Base interactions energy: -368.341 where: short stacking energy: -156.054 Base-Backbone interact. energy: -0.715 local terms energy: -184.286147 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -453.511072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.511072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.511072 (E_RNA) where: Base-Base interactions energy: -295.951 where: short stacking energy: -133.415 Base-Backbone interact. energy: 2.542 local terms energy: -160.102730 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -398.078365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.078365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.078365 (E_RNA) where: Base-Base interactions energy: -237.210 where: short stacking energy: -119.090 Base-Backbone interact. energy: 0.173 local terms energy: -161.040859 where: bonds (distance) C4'-P energy: -36.755 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -24.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -204.422347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.422347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.422347 (E_RNA) where: Base-Base interactions energy: -86.793 where: short stacking energy: -78.215 Base-Backbone interact. energy: -0.723 local terms energy: -116.906956 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -11.288 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: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -205.478843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.478843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.478843 (E_RNA) where: Base-Base interactions energy: -86.492 where: short stacking energy: -61.991 Base-Backbone interact. energy: 0.124 local terms energy: -119.110660 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -41.307 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -2.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -703.094744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.094744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.094744 (E_RNA) where: Base-Base interactions energy: -472.910 where: short stacking energy: -203.067 Base-Backbone interact. energy: -0.607 local terms energy: -229.577999 where: bonds (distance) C4'-P energy: -42.818 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -59.119 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: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -667.610504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.610504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.610504 (E_RNA) where: Base-Base interactions energy: -459.657 where: short stacking energy: -192.612 Base-Backbone interact. energy: -0.588 local terms energy: -207.366108 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -53.536 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: 3, replica: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -674.778480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.778480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.778480 (E_RNA) where: Base-Base interactions energy: -469.393 where: short stacking energy: -215.915 Base-Backbone interact. energy: -0.077 local terms energy: -205.308724 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -62.584 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: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -638.020062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.020062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.020062 (E_RNA) where: Base-Base interactions energy: -446.526 where: short stacking energy: -189.597 Base-Backbone interact. energy: -0.969 local terms energy: -190.524962 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -37.590 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -53.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -578.475910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.475910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.475910 (E_RNA) where: Base-Base interactions energy: -382.248 where: short stacking energy: -175.263 Base-Backbone interact. energy: 1.274 local terms energy: -197.501383 where: bonds (distance) C4'-P energy: -42.222 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -544.074198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.074198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.074198 (E_RNA) where: Base-Base interactions energy: -379.851 where: short stacking energy: -171.171 Base-Backbone interact. energy: -0.094 local terms energy: -164.128879 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -450.610319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.610319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.610319 (E_RNA) where: Base-Base interactions energy: -295.998 where: short stacking energy: -123.625 Base-Backbone interact. energy: -0.657 local terms energy: -153.955118 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -31.160 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: 7 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -385.581812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.581812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.581812 (E_RNA) where: Base-Base interactions energy: -228.769 where: short stacking energy: -105.722 Base-Backbone interact. energy: -0.423 local terms energy: -156.389782 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -17.450 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: 454 Temperature: 1.300000 Total energy: -205.638830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.638830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.638830 (E_RNA) where: Base-Base interactions energy: -77.148 where: short stacking energy: -63.439 Base-Backbone interact. energy: -1.853 local terms energy: -126.637624 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -9.263 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: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -206.323702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.323702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.323702 (E_RNA) where: Base-Base interactions energy: -81.879 where: short stacking energy: -61.669 Base-Backbone interact. energy: 3.308 local terms energy: -127.752082 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -4.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -695.390447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.390447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.390447 (E_RNA) where: Base-Base interactions energy: -466.831 where: short stacking energy: -213.921 Base-Backbone interact. energy: -0.989 local terms energy: -227.570393 where: bonds (distance) C4'-P energy: -37.257 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -61.670 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: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -695.607306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.607306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.607306 (E_RNA) where: Base-Base interactions energy: -468.734 where: short stacking energy: -211.810 Base-Backbone interact. energy: 0.001 local terms energy: -226.874436 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -44.227 flat angles P-C4'-P energy: -33.083 tors. eta vs tors. theta energy: -67.467 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: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -673.783246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.783246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.783246 (E_RNA) where: Base-Base interactions energy: -466.166 where: short stacking energy: -187.453 Base-Backbone interact. energy: -0.803 local terms energy: -206.814323 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -59.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -635.556807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.556807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.556807 (E_RNA) where: Base-Base interactions energy: -425.056 where: short stacking energy: -191.540 Base-Backbone interact. energy: -0.499 local terms energy: -210.002258 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -57.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -555.335874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.335874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.335874 (E_RNA) where: Base-Base interactions energy: -369.346 where: short stacking energy: -154.496 Base-Backbone interact. energy: -0.173 local terms energy: -185.816854 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -31.215 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -551.565948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.565948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.565948 (E_RNA) where: Base-Base interactions energy: -382.990 where: short stacking energy: -169.088 Base-Backbone interact. energy: 0.930 local terms energy: -169.505537 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -43.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -422.189161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.189161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.189161 (E_RNA) where: Base-Base interactions energy: -266.799 where: short stacking energy: -129.512 Base-Backbone interact. energy: -0.513 local terms energy: -154.877180 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -398.984047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.984047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.984047 (E_RNA) where: Base-Base interactions energy: -239.964 where: short stacking energy: -121.805 Base-Backbone interact. energy: -1.100 local terms energy: -157.920049 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -27.108 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: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -208.858060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.858060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.858060 (E_RNA) where: Base-Base interactions energy: -90.222 where: short stacking energy: -70.189 Base-Backbone interact. energy: -0.954 local terms energy: -117.682702 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -206.475805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.475805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.475805 (E_RNA) where: Base-Base interactions energy: -90.271 where: short stacking energy: -67.972 Base-Backbone interact. energy: -0.216 local terms energy: -115.988865 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: 2.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -695.396021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.396021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.396021 (E_RNA) where: Base-Base interactions energy: -470.108 where: short stacking energy: -205.338 Base-Backbone interact. energy: 0.127 local terms energy: -225.415906 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -47.891 flat angles P-C4'-P energy: -30.996 tors. eta vs tors. theta energy: -61.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -695.141799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.141799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.141799 (E_RNA) where: Base-Base interactions energy: -460.647 where: short stacking energy: -199.276 Base-Backbone interact. energy: 0.023 local terms energy: -234.517445 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -64.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -651.857986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.857986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.857986 (E_RNA) where: Base-Base interactions energy: -452.549 where: short stacking energy: -219.120 Base-Backbone interact. energy: 0.415 local terms energy: -199.724281 where: bonds (distance) C4'-P energy: -37.168 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -60.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -620.076793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.076793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.076793 (E_RNA) where: Base-Base interactions energy: -404.878 where: short stacking energy: -187.375 Base-Backbone interact. energy: -0.589 local terms energy: -214.610244 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -48.211 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -54.809 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: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -570.984314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.984314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.984314 (E_RNA) where: Base-Base interactions energy: -377.316 where: short stacking energy: -169.871 Base-Backbone interact. energy: -1.443 local terms energy: -192.224710 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -570.370314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.370314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.370314 (E_RNA) where: Base-Base interactions energy: -372.409 where: short stacking energy: -162.677 Base-Backbone interact. energy: 1.724 local terms energy: -199.684936 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -55.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -442.712964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.712964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.712964 (E_RNA) where: Base-Base interactions energy: -266.055 where: short stacking energy: -135.036 Base-Backbone interact. energy: -1.040 local terms energy: -175.617898 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -380.904973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.904973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.904973 (E_RNA) where: Base-Base interactions energy: -227.427 where: short stacking energy: -109.004 Base-Backbone interact. energy: 0.079 local terms energy: -153.557219 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -188.410384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.410384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.410384 (E_RNA) where: Base-Base interactions energy: -66.504 where: short stacking energy: -56.624 Base-Backbone interact. energy: -0.926 local terms energy: -120.980188 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -178.322184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.322184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.322184 (E_RNA) where: Base-Base interactions energy: -75.789 where: short stacking energy: -74.295 Base-Backbone interact. energy: 0.359 local terms energy: -102.891461 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -5.049 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: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -693.806037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.806037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.806037 (E_RNA) where: Base-Base interactions energy: -470.040 where: short stacking energy: -208.734 Base-Backbone interact. energy: -0.814 local terms energy: -222.951809 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -58.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -697.286687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.286687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.286687 (E_RNA) where: Base-Base interactions energy: -471.544 where: short stacking energy: -207.349 Base-Backbone interact. energy: -0.143 local terms energy: -225.599703 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -62.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -664.888958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.888958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.888958 (E_RNA) where: Base-Base interactions energy: -460.122 where: short stacking energy: -209.804 Base-Backbone interact. energy: -1.797 local terms energy: -202.970242 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -63.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -619.905983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.905983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.905983 (E_RNA) where: Base-Base interactions energy: -428.133 where: short stacking energy: -192.967 Base-Backbone interact. energy: -1.003 local terms energy: -190.769987 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -53.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -606.101175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.101175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.101175 (E_RNA) where: Base-Base interactions energy: -404.633 where: short stacking energy: -181.971 Base-Backbone interact. energy: 1.360 local terms energy: -202.828338 where: bonds (distance) C4'-P energy: -37.915 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -553.842265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.842265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.842265 (E_RNA) where: Base-Base interactions energy: -372.458 where: short stacking energy: -176.152 Base-Backbone interact. energy: 1.000 local terms energy: -182.384447 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -43.153 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: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -462.806671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.806671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.806671 (E_RNA) where: Base-Base interactions energy: -286.142 where: short stacking energy: -132.128 Base-Backbone interact. energy: -0.909 local terms energy: -175.755144 where: bonds (distance) C4'-P energy: -37.979 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -395.234472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.234472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.234472 (E_RNA) where: Base-Base interactions energy: -251.428 where: short stacking energy: -113.423 Base-Backbone interact. energy: -0.430 local terms energy: -143.376398 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -28.415 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: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -192.375731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.375731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.375731 (E_RNA) where: Base-Base interactions energy: -69.872 where: short stacking energy: -59.832 Base-Backbone interact. energy: -0.424 local terms energy: -122.080041 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: 8.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -187.153143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.153143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.153143 (E_RNA) where: Base-Base interactions energy: -62.422 where: short stacking energy: -55.942 Base-Backbone interact. energy: 2.423 local terms energy: -127.153427 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -0.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -708.788625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.788625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.788625 (E_RNA) where: Base-Base interactions energy: -496.095 where: short stacking energy: -208.149 Base-Backbone interact. energy: -1.409 local terms energy: -211.285067 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -38.311 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -30.122 tors. eta vs tors. theta energy: -61.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -696.244046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.244046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.244046 (E_RNA) where: Base-Base interactions energy: -478.153 where: short stacking energy: -204.748 Base-Backbone interact. energy: 0.881 local terms energy: -218.971936 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -54.404 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: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -647.727874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.727874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.727874 (E_RNA) where: Base-Base interactions energy: -440.299 where: short stacking energy: -190.060 Base-Backbone interact. energy: -0.105 local terms energy: -207.323831 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -38.078 tors. eta vs tors. theta energy: -54.657 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: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -642.246866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.246866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.246866 (E_RNA) where: Base-Base interactions energy: -437.044 where: short stacking energy: -190.115 Base-Backbone interact. energy: -0.259 local terms energy: -204.943638 where: bonds (distance) C4'-P energy: -43.593 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -41.349 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -57.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -579.173074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.173074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.173074 (E_RNA) where: Base-Base interactions energy: -386.625 where: short stacking energy: -168.011 Base-Backbone interact. energy: 0.634 local terms energy: -193.182074 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -545.063820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.063820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.063820 (E_RNA) where: Base-Base interactions energy: -362.218 where: short stacking energy: -147.933 Base-Backbone interact. energy: -0.468 local terms energy: -182.378105 where: bonds (distance) C4'-P energy: -33.226 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -37.170 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: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -437.093512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.093512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.093512 (E_RNA) where: Base-Base interactions energy: -279.059 where: short stacking energy: -121.492 Base-Backbone interact. energy: -0.563 local terms energy: -157.471672 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -28.550 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: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -423.121369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.121369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.121369 (E_RNA) where: Base-Base interactions energy: -274.479 where: short stacking energy: -124.781 Base-Backbone interact. energy: 3.501 local terms energy: -152.142924 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -239.313438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.313438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.313438 (E_RNA) where: Base-Base interactions energy: -110.759 where: short stacking energy: -71.464 Base-Backbone interact. energy: -0.055 local terms energy: -128.499954 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -9.493 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: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -198.695046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.695046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.695046 (E_RNA) where: Base-Base interactions energy: -75.331 where: short stacking energy: -63.612 Base-Backbone interact. energy: 0.136 local terms energy: -123.499990 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -6.665 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: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -707.568176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.568176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.568176 (E_RNA) where: Base-Base interactions energy: -488.435 where: short stacking energy: -219.727 Base-Backbone interact. energy: -0.583 local terms energy: -218.550485 where: bonds (distance) C4'-P energy: -38.629 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -64.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -684.217910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.217910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.217910 (E_RNA) where: Base-Base interactions energy: -460.027 where: short stacking energy: -195.063 Base-Backbone interact. energy: -1.007 local terms energy: -223.184311 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -58.547 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: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -646.626084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.626084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.626084 (E_RNA) where: Base-Base interactions energy: -439.993 where: short stacking energy: -202.784 Base-Backbone interact. energy: -0.239 local terms energy: -206.394593 where: bonds (distance) C4'-P energy: -39.839 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -57.727 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: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -645.312045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.312045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.312045 (E_RNA) where: Base-Base interactions energy: -447.982 where: short stacking energy: -190.204 Base-Backbone interact. energy: -1.327 local terms energy: -196.003386 where: bonds (distance) C4'-P energy: -38.794 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -47.963 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -51.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -551.100195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.100195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.100195 (E_RNA) where: Base-Base interactions energy: -356.094 where: short stacking energy: -160.185 Base-Backbone interact. energy: -0.493 local terms energy: -194.513565 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -46.124 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: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -546.602602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.602602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.602602 (E_RNA) where: Base-Base interactions energy: -374.221 where: short stacking energy: -170.288 Base-Backbone interact. energy: 1.372 local terms energy: -173.753849 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -42.012 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: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -414.393147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.393147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.393147 (E_RNA) where: Base-Base interactions energy: -261.377 where: short stacking energy: -135.707 Base-Backbone interact. energy: -1.627 local terms energy: -151.390012 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -416.745488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.745488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.745488 (E_RNA) where: Base-Base interactions energy: -271.232 where: short stacking energy: -122.158 Base-Backbone interact. energy: -0.216 local terms energy: -145.297566 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -208.088585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.088585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.088585 (E_RNA) where: Base-Base interactions energy: -71.580 where: short stacking energy: -64.848 Base-Backbone interact. energy: -0.139 local terms energy: -136.369779 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -9.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -195.838131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.838131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.838131 (E_RNA) where: Base-Base interactions energy: -70.455 where: short stacking energy: -62.958 Base-Backbone interact. energy: -0.554 local terms energy: -124.828939 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -38.381 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -9.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -710.503727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.503727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.503727 (E_RNA) where: Base-Base interactions energy: -478.754 where: short stacking energy: -216.047 Base-Backbone interact. energy: -0.593 local terms energy: -231.157316 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -58.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -687.482806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.482806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.482806 (E_RNA) where: Base-Base interactions energy: -472.790 where: short stacking energy: -213.284 Base-Backbone interact. energy: -1.289 local terms energy: -213.404585 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -58.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -667.828822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.828822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.828822 (E_RNA) where: Base-Base interactions energy: -454.827 where: short stacking energy: -208.787 Base-Backbone interact. energy: 0.145 local terms energy: -213.147747 where: bonds (distance) C4'-P energy: -39.922 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -45.204 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -59.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -638.792573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.792573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.792573 (E_RNA) where: Base-Base interactions energy: -422.823 where: short stacking energy: -187.454 Base-Backbone interact. energy: -0.110 local terms energy: -215.859270 where: bonds (distance) C4'-P energy: -42.460 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -58.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -551.868712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.868712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.868712 (E_RNA) where: Base-Base interactions energy: -368.117 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.880 local terms energy: -182.871440 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -549.936026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.936026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.936026 (E_RNA) where: Base-Base interactions energy: -355.326 where: short stacking energy: -151.712 Base-Backbone interact. energy: -0.367 local terms energy: -194.242639 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -44.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -396.220334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.220334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.220334 (E_RNA) where: Base-Base interactions energy: -248.171 where: short stacking energy: -116.019 Base-Backbone interact. energy: -0.281 local terms energy: -147.768149 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -39.476 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -21.234 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: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -377.474510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.474510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.474510 (E_RNA) where: Base-Base interactions energy: -241.034 where: short stacking energy: -102.267 Base-Backbone interact. energy: 1.191 local terms energy: -137.631937 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -25.515 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: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -190.064236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.064236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.064236 (E_RNA) where: Base-Base interactions energy: -58.986 where: short stacking energy: -51.021 Base-Backbone interact. energy: 0.327 local terms energy: -131.405214 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -0.124 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: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -197.799866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.799866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.799866 (E_RNA) where: Base-Base interactions energy: -82.806 where: short stacking energy: -69.641 Base-Backbone interact. energy: -0.344 local terms energy: -114.650416 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: 1.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -699.172468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.172468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.172468 (E_RNA) where: Base-Base interactions energy: -469.164 where: short stacking energy: -201.703 Base-Backbone interact. energy: -0.406 local terms energy: -229.603051 where: bonds (distance) C4'-P energy: -38.234 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -50.712 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -62.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -693.668721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.668721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.668721 (E_RNA) where: Base-Base interactions energy: -483.306 where: short stacking energy: -204.286 Base-Backbone interact. energy: -0.733 local terms energy: -209.629210 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -26.668 tors. eta vs tors. theta energy: -60.179 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: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -658.995962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.995962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.995962 (E_RNA) where: Base-Base interactions energy: -451.063 where: short stacking energy: -197.131 Base-Backbone interact. energy: 0.007 local terms energy: -207.939658 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -59.016 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: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -629.388504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.388504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.388504 (E_RNA) where: Base-Base interactions energy: -416.104 where: short stacking energy: -189.709 Base-Backbone interact. energy: -0.815 local terms energy: -212.469490 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -54.186 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: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -584.672573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.672573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.672573 (E_RNA) where: Base-Base interactions energy: -385.918 where: short stacking energy: -186.067 Base-Backbone interact. energy: -1.036 local terms energy: -197.718143 where: bonds (distance) C4'-P energy: -36.443 bonds (distance) P-C4' energy: -37.003 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -30.853 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -585.011317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.011317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.011317 (E_RNA) where: Base-Base interactions energy: -400.578 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.510 local terms energy: -183.922486 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -41.477 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: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -423.523738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.523738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.523738 (E_RNA) where: Base-Base interactions energy: -270.259 where: short stacking energy: -140.217 Base-Backbone interact. energy: -0.508 local terms energy: -152.757366 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -403.386367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.386367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.386367 (E_RNA) where: Base-Base interactions energy: -252.482 where: short stacking energy: -102.695 Base-Backbone interact. energy: 1.864 local terms energy: -152.768399 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -20.302 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: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -201.415290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.415290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.415290 (E_RNA) where: Base-Base interactions energy: -77.604 where: short stacking energy: -65.908 Base-Backbone interact. energy: -0.533 local terms energy: -123.278445 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -2.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -182.310984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.310984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.310984 (E_RNA) where: Base-Base interactions energy: -53.840 where: short stacking energy: -53.840 Base-Backbone interact. energy: -0.065 local terms energy: -128.405964 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -3.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -702.115097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.115097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.115097 (E_RNA) where: Base-Base interactions energy: -483.992 where: short stacking energy: -217.044 Base-Backbone interact. energy: -0.778 local terms energy: -217.345041 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -56.027 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: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -687.938206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.938206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.938206 (E_RNA) where: Base-Base interactions energy: -476.468 where: short stacking energy: -216.360 Base-Backbone interact. energy: -0.103 local terms energy: -211.367684 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -62.498 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: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -648.543484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.543484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.543484 (E_RNA) where: Base-Base interactions energy: -440.109 where: short stacking energy: -192.258 Base-Backbone interact. energy: -1.163 local terms energy: -207.271567 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -650.049775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.049775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.049775 (E_RNA) where: Base-Base interactions energy: -459.956 where: short stacking energy: -204.281 Base-Backbone interact. energy: -0.188 local terms energy: -189.905465 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -54.568 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: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -576.250833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.250833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.250833 (E_RNA) where: Base-Base interactions energy: -403.625 where: short stacking energy: -157.928 Base-Backbone interact. energy: -1.335 local terms energy: -171.290322 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -561.422252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.422252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.422252 (E_RNA) where: Base-Base interactions energy: -379.430 where: short stacking energy: -166.459 Base-Backbone interact. energy: -0.291 local terms energy: -181.700618 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -45.941 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: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -415.766502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.766502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.766502 (E_RNA) where: Base-Base interactions energy: -256.904 where: short stacking energy: -122.998 Base-Backbone interact. energy: 4.228 local terms energy: -163.090487 where: bonds (distance) C4'-P energy: -37.245 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -406.994727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.994727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.994727 (E_RNA) where: Base-Base interactions energy: -248.647 where: short stacking energy: -110.708 Base-Backbone interact. energy: -1.300 local terms energy: -157.046968 where: bonds (distance) C4'-P energy: -35.336 bonds (distance) P-C4' energy: -35.942 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -22.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -199.356898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.356898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.356898 (E_RNA) where: Base-Base interactions energy: -80.065 where: short stacking energy: -72.659 Base-Backbone interact. energy: -0.965 local terms energy: -118.327418 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: 0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -180.150390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.150390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.150390 (E_RNA) where: Base-Base interactions energy: -55.854 where: short stacking energy: -41.528 Base-Backbone interact. energy: -0.391 local terms energy: -123.904895 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: 1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -703.727626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.727626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.727626 (E_RNA) where: Base-Base interactions energy: -482.408 where: short stacking energy: -213.755 Base-Backbone interact. energy: -1.289 local terms energy: -220.030500 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -61.046 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: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -675.484504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.484504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.484504 (E_RNA) where: Base-Base interactions energy: -455.420 where: short stacking energy: -200.729 Base-Backbone interact. energy: -1.257 local terms energy: -218.807817 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -46.246 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -64.663 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: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -665.500889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.500889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.500889 (E_RNA) where: Base-Base interactions energy: -466.812 where: short stacking energy: -208.976 Base-Backbone interact. energy: -0.696 local terms energy: -197.992887 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -29.856 tors. eta vs tors. theta energy: -57.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -644.903622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.903622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.903622 (E_RNA) where: Base-Base interactions energy: -460.313 where: short stacking energy: -176.618 Base-Backbone interact. energy: -1.231 local terms energy: -183.359608 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -45.569 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -47.054 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: 463 Temperature: 1.100000 Total energy: -601.042906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.042906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.042906 (E_RNA) where: Base-Base interactions energy: -403.275 where: short stacking energy: -170.841 Base-Backbone interact. energy: -0.790 local terms energy: -196.977795 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -40.404 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -49.928 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: 6, replica: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -577.583214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.583214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.583214 (E_RNA) where: Base-Base interactions energy: -382.098 where: short stacking energy: -156.061 Base-Backbone interact. energy: -0.756 local terms energy: -194.728908 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -38.987 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -52.984 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: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -441.498297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.498297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.498297 (E_RNA) where: Base-Base interactions energy: -279.714 where: short stacking energy: -121.173 Base-Backbone interact. energy: -0.282 local terms energy: -161.502458 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -24.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -388.567978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.567978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.567978 (E_RNA) where: Base-Base interactions energy: -249.336 where: short stacking energy: -129.683 Base-Backbone interact. energy: -0.322 local terms energy: -138.909422 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -39.147 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -17.259 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: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -202.231973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.231973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.231973 (E_RNA) where: Base-Base interactions energy: -83.339 where: short stacking energy: -68.233 Base-Backbone interact. energy: 3.214 local terms energy: -122.106038 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: 0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -197.537306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.537306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.537306 (E_RNA) where: Base-Base interactions energy: -79.839 where: short stacking energy: -70.114 Base-Backbone interact. energy: -0.077 local terms energy: -117.621659 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -4.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -708.484809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.484809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.484809 (E_RNA) where: Base-Base interactions energy: -475.734 where: short stacking energy: -221.566 Base-Backbone interact. energy: 0.670 local terms energy: -233.420617 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -42.053 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -66.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -696.468190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.468190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.468190 (E_RNA) where: Base-Base interactions energy: -465.575 where: short stacking energy: -203.405 Base-Backbone interact. energy: -0.437 local terms energy: -230.456092 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -51.544 flat angles P-C4'-P energy: -31.297 tors. eta vs tors. theta energy: -61.803 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: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -646.548081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.548081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.548081 (E_RNA) where: Base-Base interactions energy: -440.861 where: short stacking energy: -188.504 Base-Backbone interact. energy: -2.343 local terms energy: -203.343808 where: bonds (distance) C4'-P energy: -36.988 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -628.296087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.296087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.296087 (E_RNA) where: Base-Base interactions energy: -437.964 where: short stacking energy: -192.951 Base-Backbone interact. energy: -0.757 local terms energy: -189.575742 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -46.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -615.850767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.850767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.850767 (E_RNA) where: Base-Base interactions energy: -429.176 where: short stacking energy: -178.790 Base-Backbone interact. energy: -0.693 local terms energy: -185.981185 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -582.523058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.523058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.523058 (E_RNA) where: Base-Base interactions energy: -391.052 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.873 local terms energy: -190.597710 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -37.792 flat angles C4'-P-C4' energy: -38.859 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -46.514 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: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -436.467406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.467406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.467406 (E_RNA) where: Base-Base interactions energy: -280.763 where: short stacking energy: -127.187 Base-Backbone interact. energy: -1.027 local terms energy: -154.676974 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -407.710133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.710133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.710133 (E_RNA) where: Base-Base interactions energy: -255.280 where: short stacking energy: -120.079 Base-Backbone interact. energy: -0.296 local terms energy: -152.134079 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -22.341 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: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -203.040726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.040726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.040726 (E_RNA) where: Base-Base interactions energy: -68.972 where: short stacking energy: -66.536 Base-Backbone interact. energy: 2.075 local terms energy: -136.143832 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -29.024 tors. eta vs tors. theta energy: 0.973 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: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -178.841701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.841701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.841701 (E_RNA) where: Base-Base interactions energy: -78.654 where: short stacking energy: -61.305 Base-Backbone interact. energy: -0.478 local terms energy: -99.709849 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -2.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -699.932437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.932437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.932437 (E_RNA) where: Base-Base interactions energy: -480.994 where: short stacking energy: -205.155 Base-Backbone interact. energy: -0.225 local terms energy: -218.713512 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -66.818 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: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -675.209961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.209961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.209961 (E_RNA) where: Base-Base interactions energy: -458.553 where: short stacking energy: -195.810 Base-Backbone interact. energy: -0.548 local terms energy: -216.109101 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -41.937 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -52.803 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: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -649.058720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.058720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.058720 (E_RNA) where: Base-Base interactions energy: -469.814 where: short stacking energy: -198.056 Base-Backbone interact. energy: -0.827 local terms energy: -178.418257 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -54.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -627.983898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.983898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.983898 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -176.200 Base-Backbone interact. energy: -0.491 local terms energy: -202.870715 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -52.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -588.511557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.511557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.511557 (E_RNA) where: Base-Base interactions energy: -403.158 where: short stacking energy: -183.654 Base-Backbone interact. energy: -1.622 local terms energy: -183.731419 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -489.494363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.494363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.494363 (E_RNA) where: Base-Base interactions energy: -297.815 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.523 local terms energy: -191.156100 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -510.967998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.967998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.967998 (E_RNA) where: Base-Base interactions energy: -358.352 where: short stacking energy: -155.881 Base-Backbone interact. energy: 3.219 local terms energy: -155.834445 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -41.973 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: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -442.229814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.229814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.229814 (E_RNA) where: Base-Base interactions energy: -280.270 where: short stacking energy: -126.200 Base-Backbone interact. energy: -0.243 local terms energy: -161.716724 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -30.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -210.383469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.383469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.383469 (E_RNA) where: Base-Base interactions energy: -78.185 where: short stacking energy: -63.582 Base-Backbone interact. energy: 0.110 local terms energy: -132.308170 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -11.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -187.784232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.784232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.784232 (E_RNA) where: Base-Base interactions energy: -78.371 where: short stacking energy: -56.338 Base-Backbone interact. energy: -1.079 local terms energy: -108.334157 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -33.870 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -4.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -708.291422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.291422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.291422 (E_RNA) where: Base-Base interactions energy: -479.164 where: short stacking energy: -214.630 Base-Backbone interact. energy: 0.845 local terms energy: -229.971471 where: bonds (distance) C4'-P energy: -45.038 bonds (distance) P-C4' energy: -42.712 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -58.790 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: 1 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -683.235948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.235948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.235948 (E_RNA) where: Base-Base interactions energy: -456.465 where: short stacking energy: -201.521 Base-Backbone interact. energy: -1.023 local terms energy: -225.747168 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -65.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -656.867622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.867622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.867622 (E_RNA) where: Base-Base interactions energy: -463.992 where: short stacking energy: -196.954 Base-Backbone interact. energy: -1.243 local terms energy: -191.632260 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -53.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -609.326686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.326686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.326686 (E_RNA) where: Base-Base interactions energy: -406.764 where: short stacking energy: -178.277 Base-Backbone interact. energy: 0.963 local terms energy: -203.525378 where: bonds (distance) C4'-P energy: -39.734 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -53.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -600.215316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.215316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.215316 (E_RNA) where: Base-Base interactions energy: -399.374 where: short stacking energy: -193.847 Base-Backbone interact. energy: -0.095 local terms energy: -200.746289 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -53.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -465.542823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.542823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.542823 (E_RNA) where: Base-Base interactions energy: -307.055 where: short stacking energy: -136.207 Base-Backbone interact. energy: -0.327 local terms energy: -158.160726 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -27.336 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: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -542.118037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.118037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.118037 (E_RNA) where: Base-Base interactions energy: -363.056 where: short stacking energy: -151.129 Base-Backbone interact. energy: -0.258 local terms energy: -178.804635 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -42.946 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: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -416.921469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.921469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.921469 (E_RNA) where: Base-Base interactions energy: -258.350 where: short stacking energy: -115.485 Base-Backbone interact. energy: -0.801 local terms energy: -157.769644 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -35.504 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -23.667 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: 9, replica: 3 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -197.249330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.249330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.249330 (E_RNA) where: Base-Base interactions energy: -64.182 where: short stacking energy: -61.274 Base-Backbone interact. energy: -1.521 local terms energy: -131.546156 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -7.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -188.668290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.668290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.668290 (E_RNA) where: Base-Base interactions energy: -62.319 where: short stacking energy: -51.098 Base-Backbone interact. energy: -0.065 local terms energy: -126.283685 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -0.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -700.129525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.129525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.129525 (E_RNA) where: Base-Base interactions energy: -486.869 where: short stacking energy: -206.964 Base-Backbone interact. energy: 0.196 local terms energy: -213.456129 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -59.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -680.740845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.740845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.740845 (E_RNA) where: Base-Base interactions energy: -463.888 where: short stacking energy: -204.467 Base-Backbone interact. energy: 0.198 local terms energy: -217.051500 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -54.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -672.189818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.189818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.189818 (E_RNA) where: Base-Base interactions energy: -440.240 where: short stacking energy: -202.007 Base-Backbone interact. energy: -0.278 local terms energy: -231.671859 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -67.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -604.945934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.945934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.945934 (E_RNA) where: Base-Base interactions energy: -391.999 where: short stacking energy: -191.515 Base-Backbone interact. energy: -0.175 local terms energy: -212.772213 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -28.385 tors. eta vs tors. theta energy: -58.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -596.339829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.339829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.339829 (E_RNA) where: Base-Base interactions energy: -410.677 where: short stacking energy: -172.498 Base-Backbone interact. energy: -0.264 local terms energy: -185.398965 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -46.480 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: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -539.883725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.883725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.883725 (E_RNA) where: Base-Base interactions energy: -373.910 where: short stacking energy: -157.100 Base-Backbone interact. energy: -0.213 local terms energy: -165.761209 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -36.996 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -42.193 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: 467 Temperature: 1.200000 Total energy: -456.446298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.446298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.446298 (E_RNA) where: Base-Base interactions energy: -284.103 where: short stacking energy: -132.007 Base-Backbone interact. energy: -1.169 local terms energy: -171.174845 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -418.801193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.801193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.801193 (E_RNA) where: Base-Base interactions energy: -279.473 where: short stacking energy: -116.063 Base-Backbone interact. energy: 1.911 local terms energy: -141.238550 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -13.805 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: 467 Temperature: 1.300000 Total energy: -211.201118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.201118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.201118 (E_RNA) where: Base-Base interactions energy: -87.510 where: short stacking energy: -82.106 Base-Backbone interact. energy: -0.754 local terms energy: -122.937492 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -8.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -185.948635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.948635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.948635 (E_RNA) where: Base-Base interactions energy: -79.714 where: short stacking energy: -52.267 Base-Backbone interact. energy: 3.185 local terms energy: -109.419914 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -38.891 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: 10.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -715.451127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.451127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.451127 (E_RNA) where: Base-Base interactions energy: -493.086 where: short stacking energy: -216.925 Base-Backbone interact. energy: -1.444 local terms energy: -220.921553 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -56.526 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: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -654.652918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.652918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.652918 (E_RNA) where: Base-Base interactions energy: -455.204 where: short stacking energy: -181.014 Base-Backbone interact. energy: -0.977 local terms energy: -198.471935 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -48.623 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: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -643.634445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.634445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.634445 (E_RNA) where: Base-Base interactions energy: -429.781 where: short stacking energy: -176.216 Base-Backbone interact. energy: -1.822 local terms energy: -212.031448 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -53.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -599.320272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.320272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.320272 (E_RNA) where: Base-Base interactions energy: -405.036 where: short stacking energy: -175.131 Base-Backbone interact. energy: -0.272 local terms energy: -194.012342 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -49.174 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: 468 Temperature: 1.100000 Total energy: -590.676848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.676848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.676848 (E_RNA) where: Base-Base interactions energy: -398.615 where: short stacking energy: -175.061 Base-Backbone interact. energy: -0.514 local terms energy: -191.548482 where: bonds (distance) C4'-P energy: -38.679 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -52.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -549.666591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.666591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.666591 (E_RNA) where: Base-Base interactions energy: -373.159 where: short stacking energy: -165.683 Base-Backbone interact. energy: 0.166 local terms energy: -176.673649 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -45.458 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: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -444.027225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.027225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.027225 (E_RNA) where: Base-Base interactions energy: -278.239 where: short stacking energy: -131.089 Base-Backbone interact. energy: 0.693 local terms energy: -166.480876 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -388.572030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.572030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.572030 (E_RNA) where: Base-Base interactions energy: -238.873 where: short stacking energy: -118.181 Base-Backbone interact. energy: -0.287 local terms energy: -149.411777 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -22.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -206.682554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.682554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.682554 (E_RNA) where: Base-Base interactions energy: -85.635 where: short stacking energy: -74.091 Base-Backbone interact. energy: -0.478 local terms energy: -120.569365 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -6.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -178.958701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.958701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.958701 (E_RNA) where: Base-Base interactions energy: -66.680 where: short stacking energy: -66.314 Base-Backbone interact. energy: 2.512 local terms energy: -114.789990 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -40.712 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: 0.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -694.585401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.585401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.585401 (E_RNA) where: Base-Base interactions energy: -477.334 where: short stacking energy: -209.030 Base-Backbone interact. energy: -1.384 local terms energy: -215.867539 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -56.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -679.719676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.719676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.719676 (E_RNA) where: Base-Base interactions energy: -459.499 where: short stacking energy: -199.716 Base-Backbone interact. energy: -1.541 local terms energy: -218.680345 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -33.138 tors. eta vs tors. theta energy: -63.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -635.977086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.977086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.977086 (E_RNA) where: Base-Base interactions energy: -438.915 where: short stacking energy: -195.713 Base-Backbone interact. energy: -1.865 local terms energy: -195.196988 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -44.144 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -614.171544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.171544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.171544 (E_RNA) where: Base-Base interactions energy: -416.060 where: short stacking energy: -187.077 Base-Backbone interact. energy: -0.365 local terms energy: -197.746765 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -52.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -579.142356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.142356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.142356 (E_RNA) where: Base-Base interactions energy: -381.326 where: short stacking energy: -188.634 Base-Backbone interact. energy: -0.407 local terms energy: -197.409333 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -54.515 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: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -526.666594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.666594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.666594 (E_RNA) where: Base-Base interactions energy: -350.224 where: short stacking energy: -144.038 Base-Backbone interact. energy: -0.206 local terms energy: -176.237050 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -35.944 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -448.516689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.516689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.516689 (E_RNA) where: Base-Base interactions energy: -299.412 where: short stacking energy: -140.793 Base-Backbone interact. energy: -1.299 local terms energy: -147.805525 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -29.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -382.644442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.644442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.644442 (E_RNA) where: Base-Base interactions energy: -249.362 where: short stacking energy: -114.550 Base-Backbone interact. energy: 0.116 local terms energy: -133.398637 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -199.103260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.103260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.103260 (E_RNA) where: Base-Base interactions energy: -75.125 where: short stacking energy: -52.544 Base-Backbone interact. energy: 0.954 local terms energy: -124.932558 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: 1.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -179.895763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.895763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.895763 (E_RNA) where: Base-Base interactions energy: -66.967 where: short stacking energy: -61.756 Base-Backbone interact. energy: -0.453 local terms energy: -112.476051 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -34.881 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: 3.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -709.369806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.369806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.369806 (E_RNA) where: Base-Base interactions energy: -481.705 where: short stacking energy: -216.513 Base-Backbone interact. energy: -0.039 local terms energy: -227.625374 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -60.058 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: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -683.676224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.676224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.676224 (E_RNA) where: Base-Base interactions energy: -456.055 where: short stacking energy: -205.924 Base-Backbone interact. energy: -0.840 local terms energy: -226.780877 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -48.774 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -58.753 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: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -641.627757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.627757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.627757 (E_RNA) where: Base-Base interactions energy: -434.720 where: short stacking energy: -186.185 Base-Backbone interact. energy: -1.492 local terms energy: -205.415575 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -38.520 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -51.151 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: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -617.520128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.520128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.520128 (E_RNA) where: Base-Base interactions energy: -436.820 where: short stacking energy: -168.006 Base-Backbone interact. energy: -2.200 local terms energy: -178.500238 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -590.426690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.426690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.426690 (E_RNA) where: Base-Base interactions energy: -396.377 where: short stacking energy: -180.761 Base-Backbone interact. energy: -0.098 local terms energy: -193.951862 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -514.759335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.759335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.759335 (E_RNA) where: Base-Base interactions energy: -338.802 where: short stacking energy: -143.781 Base-Backbone interact. energy: -2.303 local terms energy: -173.653934 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -412.213727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.213727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.213727 (E_RNA) where: Base-Base interactions energy: -248.378 where: short stacking energy: -113.049 Base-Backbone interact. energy: -1.085 local terms energy: -162.750303 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -28.855 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: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -435.691723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.691723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.691723 (E_RNA) where: Base-Base interactions energy: -291.679 where: short stacking energy: -135.972 Base-Backbone interact. energy: -0.656 local terms energy: -143.356899 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -32.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -193.578643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.578643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.578643 (E_RNA) where: Base-Base interactions energy: -63.782 where: short stacking energy: -62.079 Base-Backbone interact. energy: -0.660 local terms energy: -129.137431 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -41.757 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -3.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -181.498047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.498047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.498047 (E_RNA) where: Base-Base interactions energy: -79.690 where: short stacking energy: -47.636 Base-Backbone interact. energy: -0.185 local terms energy: -101.622698 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -708.878069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.878069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.878069 (E_RNA) where: Base-Base interactions energy: -488.885 where: short stacking energy: -204.962 Base-Backbone interact. energy: -0.418 local terms energy: -219.575151 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -59.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -670.752195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.752195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.752195 (E_RNA) where: Base-Base interactions energy: -454.943 where: short stacking energy: -200.007 Base-Backbone interact. energy: -1.007 local terms energy: -214.802100 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -40.338 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -56.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -678.758609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.758609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.758609 (E_RNA) where: Base-Base interactions energy: -455.277 where: short stacking energy: -199.240 Base-Backbone interact. energy: -0.340 local terms energy: -223.141184 where: bonds (distance) C4'-P energy: -39.757 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -38.160 tors. eta vs tors. theta energy: -53.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -619.566035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.566035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.566035 (E_RNA) where: Base-Base interactions energy: -419.721 where: short stacking energy: -178.964 Base-Backbone interact. energy: 1.388 local terms energy: -201.233279 where: bonds (distance) C4'-P energy: -35.912 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -56.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -553.209657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.209657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.209657 (E_RNA) where: Base-Base interactions energy: -366.380 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.153 local terms energy: -186.677065 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -503.602007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.602007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.602007 (E_RNA) where: Base-Base interactions energy: -334.317 where: short stacking energy: -151.278 Base-Backbone interact. energy: -0.287 local terms energy: -168.998556 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -407.699337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.699337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.699337 (E_RNA) where: Base-Base interactions energy: -255.808 where: short stacking energy: -106.873 Base-Backbone interact. energy: -1.774 local terms energy: -150.117928 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -19.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -441.844494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.844494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.844494 (E_RNA) where: Base-Base interactions energy: -281.648 where: short stacking energy: -118.089 Base-Backbone interact. energy: -0.665 local terms energy: -159.531303 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -25.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -187.629502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.629502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.629502 (E_RNA) where: Base-Base interactions energy: -63.338 where: short stacking energy: -53.583 Base-Backbone interact. energy: -0.324 local terms energy: -123.967732 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: 8.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -176.204454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.204454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.204454 (E_RNA) where: Base-Base interactions energy: -73.896 where: short stacking energy: -59.737 Base-Backbone interact. energy: -0.393 local terms energy: -101.915606 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -680.944429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.944429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.944429 (E_RNA) where: Base-Base interactions energy: -464.790 where: short stacking energy: -198.819 Base-Backbone interact. energy: -1.153 local terms energy: -215.001359 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -60.761 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: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -700.676074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.676074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.676074 (E_RNA) where: Base-Base interactions energy: -486.876 where: short stacking energy: -200.635 Base-Backbone interact. energy: -1.505 local terms energy: -212.294730 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -39.761 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -56.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -672.639923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.639923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.639923 (E_RNA) where: Base-Base interactions energy: -449.921 where: short stacking energy: -190.444 Base-Backbone interact. energy: -0.358 local terms energy: -222.361413 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -61.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -630.871967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.871967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.871967 (E_RNA) where: Base-Base interactions energy: -430.779 where: short stacking energy: -190.645 Base-Backbone interact. energy: 0.243 local terms energy: -200.335794 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -48.476 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: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -573.032388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.032388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.032388 (E_RNA) where: Base-Base interactions energy: -376.781 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.160 local terms energy: -196.091649 where: bonds (distance) C4'-P energy: -37.877 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -514.959407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.959407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.959407 (E_RNA) where: Base-Base interactions energy: -345.612 where: short stacking energy: -174.870 Base-Backbone interact. energy: 0.218 local terms energy: -169.565568 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -38.024 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -39.279 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: 472 Temperature: 1.200000 Total energy: -459.469600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.469600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.469600 (E_RNA) where: Base-Base interactions energy: -289.800 where: short stacking energy: -140.947 Base-Backbone interact. energy: -0.263 local terms energy: -169.406577 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -19.425 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: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -370.690423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.690423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.690423 (E_RNA) where: Base-Base interactions energy: -225.093 where: short stacking energy: -109.395 Base-Backbone interact. energy: 0.214 local terms energy: -145.811647 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -14.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -211.521700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.521700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.521700 (E_RNA) where: Base-Base interactions energy: -79.665 where: short stacking energy: -44.778 Base-Backbone interact. energy: -0.170 local terms energy: -131.687112 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -0.801 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: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -189.773997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.773997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.773997 (E_RNA) where: Base-Base interactions energy: -70.938 where: short stacking energy: -59.696 Base-Backbone interact. energy: 0.405 local terms energy: -119.240972 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: 5.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -685.953315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.953315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.953315 (E_RNA) where: Base-Base interactions energy: -466.352 where: short stacking energy: -177.077 Base-Backbone interact. energy: -2.513 local terms energy: -217.087970 where: bonds (distance) C4'-P energy: -43.051 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -40.624 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -52.023 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: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -686.681799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.681799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.681799 (E_RNA) where: Base-Base interactions energy: -469.992 where: short stacking energy: -185.709 Base-Backbone interact. energy: -0.657 local terms energy: -216.032843 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -45.492 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -48.288 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: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -686.701190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.701190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.701190 (E_RNA) where: Base-Base interactions energy: -471.804 where: short stacking energy: -196.689 Base-Backbone interact. energy: -0.685 local terms energy: -214.212264 where: bonds (distance) C4'-P energy: -38.024 bonds (distance) P-C4' energy: -34.445 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -62.784 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: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -641.546542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.546542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.546542 (E_RNA) where: Base-Base interactions energy: -436.724 where: short stacking energy: -195.034 Base-Backbone interact. energy: -0.226 local terms energy: -204.596610 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -43.568 flat angles P-C4'-P energy: -31.863 tors. eta vs tors. theta energy: -53.482 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: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -553.417322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.417322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.417322 (E_RNA) where: Base-Base interactions energy: -363.781 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.140 local terms energy: -189.496158 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -43.298 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -52.362 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: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -527.615637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.615637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.615637 (E_RNA) where: Base-Base interactions energy: -362.727 where: short stacking energy: -155.633 Base-Backbone interact. energy: -0.357 local terms energy: -164.531829 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -32.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -500.535934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.535934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.535934 (E_RNA) where: Base-Base interactions energy: -333.058 where: short stacking energy: -142.733 Base-Backbone interact. energy: -0.456 local terms energy: -167.021735 where: bonds (distance) C4'-P energy: -35.296 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -413.873618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.873618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.873618 (E_RNA) where: Base-Base interactions energy: -255.829 where: short stacking energy: -127.498 Base-Backbone interact. energy: -1.208 local terms energy: -156.836335 where: bonds (distance) C4'-P energy: -39.989 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -210.670347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.670347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.670347 (E_RNA) where: Base-Base interactions energy: -89.452 where: short stacking energy: -60.786 Base-Backbone interact. energy: 1.178 local terms energy: -122.396075 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: 5.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -206.259224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.259224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.259224 (E_RNA) where: Base-Base interactions energy: -84.556 where: short stacking energy: -74.616 Base-Backbone interact. energy: -0.342 local terms energy: -121.361002 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -4.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -698.170877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.170877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.170877 (E_RNA) where: Base-Base interactions energy: -476.616 where: short stacking energy: -220.239 Base-Backbone interact. energy: -0.219 local terms energy: -221.335894 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -64.620 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: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -677.952558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.952558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.952558 (E_RNA) where: Base-Base interactions energy: -466.687 where: short stacking energy: -193.782 Base-Backbone interact. energy: -1.885 local terms energy: -209.380043 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -58.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -647.427433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.427433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.427433 (E_RNA) where: Base-Base interactions energy: -432.542 where: short stacking energy: -184.997 Base-Backbone interact. energy: -0.411 local terms energy: -214.474050 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -60.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -663.064517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.064517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.064517 (E_RNA) where: Base-Base interactions energy: -443.450 where: short stacking energy: -200.776 Base-Backbone interact. energy: -0.045 local terms energy: -219.569436 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -63.879 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: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -536.500262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.500262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.500262 (E_RNA) where: Base-Base interactions energy: -354.151 where: short stacking energy: -134.941 Base-Backbone interact. energy: -0.857 local terms energy: -181.492211 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -41.483 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -561.913123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.913123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.913123 (E_RNA) where: Base-Base interactions energy: -380.827 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.433 local terms energy: -180.653072 where: bonds (distance) C4'-P energy: -35.608 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -477.627250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.627250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.627250 (E_RNA) where: Base-Base interactions energy: -297.830 where: short stacking energy: -149.311 Base-Backbone interact. energy: -0.576 local terms energy: -179.221765 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -41.374 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -415.606329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.606329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.606329 (E_RNA) where: Base-Base interactions energy: -270.653 where: short stacking energy: -119.434 Base-Backbone interact. energy: -0.683 local terms energy: -144.270590 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -196.819651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.819651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.819651 (E_RNA) where: Base-Base interactions energy: -79.500 where: short stacking energy: -75.252 Base-Backbone interact. energy: -0.129 local terms energy: -117.190539 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -1.734 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: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -177.109035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.109035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.109035 (E_RNA) where: Base-Base interactions energy: -67.191 where: short stacking energy: -52.647 Base-Backbone interact. energy: -0.249 local terms energy: -109.668477 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: 7.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -696.913575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.913575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.913575 (E_RNA) where: Base-Base interactions energy: -471.324 where: short stacking energy: -201.218 Base-Backbone interact. energy: -1.971 local terms energy: -223.618804 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -58.641 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: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -677.371585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.371585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.371585 (E_RNA) where: Base-Base interactions energy: -483.635 where: short stacking energy: -191.508 Base-Backbone interact. energy: -2.184 local terms energy: -191.552508 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -627.991154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.991154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.991154 (E_RNA) where: Base-Base interactions energy: -421.806 where: short stacking energy: -178.964 Base-Backbone interact. energy: -0.184 local terms energy: -206.001042 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -41.163 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -53.523 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: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -658.682720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.682720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.682720 (E_RNA) where: Base-Base interactions energy: -451.998 where: short stacking energy: -210.033 Base-Backbone interact. energy: -1.153 local terms energy: -205.532044 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -64.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -540.153873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.153873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.153873 (E_RNA) where: Base-Base interactions energy: -365.805 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.500 local terms energy: -173.848174 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -582.349179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.349179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.349179 (E_RNA) where: Base-Base interactions energy: -393.631 where: short stacking energy: -179.154 Base-Backbone interact. energy: -0.143 local terms energy: -188.575502 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -461.704838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.704838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.704838 (E_RNA) where: Base-Base interactions energy: -296.017 where: short stacking energy: -150.255 Base-Backbone interact. energy: -1.311 local terms energy: -164.376809 where: bonds (distance) C4'-P energy: -33.328 bonds (distance) P-C4' energy: -38.490 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -37.439 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: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -432.955801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.955801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.955801 (E_RNA) where: Base-Base interactions energy: -279.112 where: short stacking energy: -127.269 Base-Backbone interact. energy: -0.712 local terms energy: -153.131805 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -207.889472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.889472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.889472 (E_RNA) where: Base-Base interactions energy: -78.344 where: short stacking energy: -68.400 Base-Backbone interact. energy: -1.656 local terms energy: -127.889884 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -3.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -198.224505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.224505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.224505 (E_RNA) where: Base-Base interactions energy: -85.896 where: short stacking energy: -60.496 Base-Backbone interact. energy: -0.329 local terms energy: -112.000065 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -14.082 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: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -703.701844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.701844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.701844 (E_RNA) where: Base-Base interactions energy: -483.236 where: short stacking energy: -221.555 Base-Backbone interact. energy: -1.090 local terms energy: -219.375507 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -37.192 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -32.311 tors. eta vs tors. theta energy: -66.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -681.118542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.118542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.118542 (E_RNA) where: Base-Base interactions energy: -469.374 where: short stacking energy: -186.041 Base-Backbone interact. energy: -0.546 local terms energy: -211.199115 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -650.199104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.199104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.199104 (E_RNA) where: Base-Base interactions energy: -438.838 where: short stacking energy: -194.268 Base-Backbone interact. energy: -1.303 local terms energy: -210.058736 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -60.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -627.049237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.049237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.049237 (E_RNA) where: Base-Base interactions energy: -429.079 where: short stacking energy: -177.530 Base-Backbone interact. energy: -0.432 local terms energy: -197.537979 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -53.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -597.735289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.735289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.735289 (E_RNA) where: Base-Base interactions energy: -407.366 where: short stacking energy: -188.983 Base-Backbone interact. energy: 0.842 local terms energy: -191.211001 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -572.281008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.281008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.281008 (E_RNA) where: Base-Base interactions energy: -375.010 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.801 local terms energy: -196.470105 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -28.958 tors. eta vs tors. theta energy: -39.891 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: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -451.777550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.777550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.777550 (E_RNA) where: Base-Base interactions energy: -289.302 where: short stacking energy: -131.233 Base-Backbone interact. energy: -1.279 local terms energy: -161.196895 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -35.123 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: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -433.152778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.152778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.152778 (E_RNA) where: Base-Base interactions energy: -279.330 where: short stacking energy: -137.893 Base-Backbone interact. energy: 1.529 local terms energy: -155.350957 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -219.264809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.264809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.264809 (E_RNA) where: Base-Base interactions energy: -97.175 where: short stacking energy: -61.937 Base-Backbone interact. energy: -0.023 local terms energy: -122.066440 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -35.134 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: 7.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -197.524303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.524303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.524303 (E_RNA) where: Base-Base interactions energy: -79.059 where: short stacking energy: -58.345 Base-Backbone interact. energy: 0.824 local terms energy: -119.289917 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -14.340 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: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -700.460880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.460880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.460880 (E_RNA) where: Base-Base interactions energy: -479.088 where: short stacking energy: -209.393 Base-Backbone interact. energy: -1.365 local terms energy: -220.007658 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -59.969 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: 8 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -692.890103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.890103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.890103 (E_RNA) where: Base-Base interactions energy: -487.068 where: short stacking energy: -190.611 Base-Backbone interact. energy: 1.251 local terms energy: -207.073030 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -58.106 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: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -668.959626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.959626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.959626 (E_RNA) where: Base-Base interactions energy: -450.733 where: short stacking energy: -200.391 Base-Backbone interact. energy: 0.056 local terms energy: -218.283184 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -59.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -625.202344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.202344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.202344 (E_RNA) where: Base-Base interactions energy: -417.369 where: short stacking energy: -172.886 Base-Backbone interact. energy: -1.731 local terms energy: -206.102855 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -43.094 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -56.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -593.433255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.433255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.433255 (E_RNA) where: Base-Base interactions energy: -402.373 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.788 local terms energy: -190.272363 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -499.420121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.420121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.420121 (E_RNA) where: Base-Base interactions energy: -338.846 where: short stacking energy: -128.674 Base-Backbone interact. energy: 0.866 local terms energy: -161.440021 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -29.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -425.974949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.974949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.974949 (E_RNA) where: Base-Base interactions energy: -264.663 where: short stacking energy: -128.091 Base-Backbone interact. energy: -1.712 local terms energy: -159.599748 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -441.946772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.946772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.946772 (E_RNA) where: Base-Base interactions energy: -286.751 where: short stacking energy: -121.148 Base-Backbone interact. energy: -1.545 local terms energy: -153.650388 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -31.913 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -23.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -188.943872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.943872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.943872 (E_RNA) where: Base-Base interactions energy: -76.276 where: short stacking energy: -59.399 Base-Backbone interact. energy: -0.689 local terms energy: -111.979274 where: bonds (distance) C4'-P energy: -33.602 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: 0.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -185.388472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.388472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.388472 (E_RNA) where: Base-Base interactions energy: -66.089 where: short stacking energy: -62.407 Base-Backbone interact. energy: 1.310 local terms energy: -120.610085 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -693.238564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.238564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.238564 (E_RNA) where: Base-Base interactions energy: -469.803 where: short stacking energy: -200.545 Base-Backbone interact. energy: -0.587 local terms energy: -222.848589 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -33.528 tors. eta vs tors. theta energy: -56.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -691.789921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.789921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.789921 (E_RNA) where: Base-Base interactions energy: -474.506 where: short stacking energy: -197.962 Base-Backbone interact. energy: -0.466 local terms energy: -216.817368 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -52.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -637.284479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.284479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.284479 (E_RNA) where: Base-Base interactions energy: -425.671 where: short stacking energy: -184.588 Base-Backbone interact. energy: -0.842 local terms energy: -210.771091 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -54.240 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: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -669.286914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.286914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.286914 (E_RNA) where: Base-Base interactions energy: -458.667 where: short stacking energy: -193.810 Base-Backbone interact. energy: -0.517 local terms energy: -210.102885 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -56.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -590.293672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.293672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.293672 (E_RNA) where: Base-Base interactions energy: -401.299 where: short stacking energy: -176.426 Base-Backbone interact. energy: -0.205 local terms energy: -188.789748 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -45.079 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: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -485.912859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.912859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.912859 (E_RNA) where: Base-Base interactions energy: -307.186 where: short stacking energy: -116.611 Base-Backbone interact. energy: 0.469 local terms energy: -179.195827 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -26.640 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: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -435.407342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.407342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.407342 (E_RNA) where: Base-Base interactions energy: -287.877 where: short stacking energy: -141.054 Base-Backbone interact. energy: -1.039 local terms energy: -146.490856 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -32.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -425.890604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.890604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.890604 (E_RNA) where: Base-Base interactions energy: -275.297 where: short stacking energy: -132.744 Base-Backbone interact. energy: 3.312 local terms energy: -153.906003 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -37.595 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -26.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -197.798159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.798159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.798159 (E_RNA) where: Base-Base interactions energy: -67.377 where: short stacking energy: -51.485 Base-Backbone interact. energy: 1.944 local terms energy: -132.364895 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -1.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -177.241786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.241786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.241786 (E_RNA) where: Base-Base interactions energy: -66.574 where: short stacking energy: -63.022 Base-Backbone interact. energy: -0.846 local terms energy: -109.821945 where: bonds (distance) C4'-P energy: -32.388 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -680.683208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.683208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.683208 (E_RNA) where: Base-Base interactions energy: -467.660 where: short stacking energy: -201.282 Base-Backbone interact. energy: -1.342 local terms energy: -211.681186 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -51.397 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: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -676.364384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.364384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.364384 (E_RNA) where: Base-Base interactions energy: -460.651 where: short stacking energy: -205.412 Base-Backbone interact. energy: -0.391 local terms energy: -215.322331 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -62.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -650.737522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.737522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.737522 (E_RNA) where: Base-Base interactions energy: -445.225 where: short stacking energy: -195.660 Base-Backbone interact. energy: -0.398 local terms energy: -205.114867 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -55.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -648.965892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.965892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.965892 (E_RNA) where: Base-Base interactions energy: -426.370 where: short stacking energy: -197.578 Base-Backbone interact. energy: 3.417 local terms energy: -226.013306 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -37.219 flat angles C4'-P-C4' energy: -48.842 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -62.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -571.719004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.719004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.719004 (E_RNA) where: Base-Base interactions energy: -380.663 where: short stacking energy: -169.170 Base-Backbone interact. energy: -0.344 local terms energy: -190.711766 where: bonds (distance) C4'-P energy: -37.242 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -35.324 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -467.494572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.494572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.494572 (E_RNA) where: Base-Base interactions energy: -305.311 where: short stacking energy: -143.177 Base-Backbone interact. energy: 2.297 local terms energy: -164.480804 where: bonds (distance) C4'-P energy: -38.177 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -45.312 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -20.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -480.983145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.983145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.983145 (E_RNA) where: Base-Base interactions energy: -302.795 where: short stacking energy: -119.452 Base-Backbone interact. energy: -1.129 local terms energy: -177.058898 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -32.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -441.580712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.580712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.580712 (E_RNA) where: Base-Base interactions energy: -292.992 where: short stacking energy: -131.600 Base-Backbone interact. energy: 3.066 local terms energy: -151.654432 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -225.385870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.385870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.385870 (E_RNA) where: Base-Base interactions energy: -97.210 where: short stacking energy: -60.265 Base-Backbone interact. energy: -0.814 local terms energy: -127.361880 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -40.150 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: 5.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -192.234583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.234583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.234583 (E_RNA) where: Base-Base interactions energy: -81.838 where: short stacking energy: -41.119 Base-Backbone interact. energy: -0.005 local terms energy: -110.391778 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -33.982 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: 8.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -692.657832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.657832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.657832 (E_RNA) where: Base-Base interactions energy: -477.298 where: short stacking energy: -222.599 Base-Backbone interact. energy: -1.315 local terms energy: -214.045052 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -42.575 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -62.860 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: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -673.868830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.868830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.868830 (E_RNA) where: Base-Base interactions energy: -476.494 where: short stacking energy: -191.617 Base-Backbone interact. energy: 0.173 local terms energy: -197.548294 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -641.781067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.781067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.781067 (E_RNA) where: Base-Base interactions energy: -429.621 where: short stacking energy: -176.688 Base-Backbone interact. energy: -0.868 local terms energy: -211.292774 where: bonds (distance) C4'-P energy: -35.877 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -52.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -661.984817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.984817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.984817 (E_RNA) where: Base-Base interactions energy: -446.210 where: short stacking energy: -189.947 Base-Backbone interact. energy: 0.747 local terms energy: -216.521559 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -61.026 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: 480 Temperature: 1.100000 Total energy: -592.102281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.102281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.102281 (E_RNA) where: Base-Base interactions energy: -384.740 where: short stacking energy: -169.681 Base-Backbone interact. energy: 0.320 local terms energy: -207.682324 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -53.946 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: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -481.638634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.638634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.638634 (E_RNA) where: Base-Base interactions energy: -313.637 where: short stacking energy: -157.055 Base-Backbone interact. energy: 0.005 local terms energy: -168.006160 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -39.619 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: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -461.412604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.412604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.412604 (E_RNA) where: Base-Base interactions energy: -299.863 where: short stacking energy: -127.761 Base-Backbone interact. energy: 1.077 local terms energy: -162.626016 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -398.646428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.646428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.646428 (E_RNA) where: Base-Base interactions energy: -253.564 where: short stacking energy: -117.720 Base-Backbone interact. energy: -1.260 local terms energy: -143.822360 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -36.208 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -272.115950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.115950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.115950 (E_RNA) where: Base-Base interactions energy: -147.089 where: short stacking energy: -80.914 Base-Backbone interact. energy: -0.729 local terms energy: -124.298300 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -0.789 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: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -203.883148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.883148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.883148 (E_RNA) where: Base-Base interactions energy: -68.885 where: short stacking energy: -63.026 Base-Backbone interact. energy: 0.243 local terms energy: -135.241481 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -40.365 flat angles C4'-P-C4' energy: -37.173 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -2.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -700.615492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.615492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.615492 (E_RNA) where: Base-Base interactions energy: -480.895 where: short stacking energy: -216.978 Base-Backbone interact. energy: -1.028 local terms energy: -218.692324 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -61.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -673.393281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.393281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.393281 (E_RNA) where: Base-Base interactions energy: -456.313 where: short stacking energy: -195.101 Base-Backbone interact. energy: 0.665 local terms energy: -217.746112 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -53.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -630.496581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.496581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.496581 (E_RNA) where: Base-Base interactions energy: -421.026 where: short stacking energy: -192.604 Base-Backbone interact. energy: -0.782 local terms energy: -208.688474 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -48.604 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -53.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -645.403780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.403780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.403780 (E_RNA) where: Base-Base interactions energy: -432.904 where: short stacking energy: -184.907 Base-Backbone interact. energy: -0.161 local terms energy: -212.338877 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -56.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -566.053640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.053640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.053640 (E_RNA) where: Base-Base interactions energy: -376.883 where: short stacking energy: -159.261 Base-Backbone interact. energy: -0.827 local terms energy: -188.343695 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -507.335159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.335159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.335159 (E_RNA) where: Base-Base interactions energy: -338.907 where: short stacking energy: -156.871 Base-Backbone interact. energy: -0.530 local terms energy: -167.898737 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -40.089 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: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -419.175442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.175442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.175442 (E_RNA) where: Base-Base interactions energy: -267.682 where: short stacking energy: -118.692 Base-Backbone interact. energy: -0.851 local terms energy: -150.642384 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -21.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -421.511453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.511453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.511453 (E_RNA) where: Base-Base interactions energy: -270.517 where: short stacking energy: -137.031 Base-Backbone interact. energy: -0.052 local terms energy: -150.942136 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -24.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -207.289828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.289828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.289828 (E_RNA) where: Base-Base interactions energy: -83.931 where: short stacking energy: -62.165 Base-Backbone interact. energy: -0.330 local terms energy: -123.028680 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: 1.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -183.057659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.057659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.057659 (E_RNA) where: Base-Base interactions energy: -71.764 where: short stacking energy: -58.195 Base-Backbone interact. energy: -0.244 local terms energy: -111.049814 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: 7.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -675.615090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.615090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.615090 (E_RNA) where: Base-Base interactions energy: -461.046 where: short stacking energy: -193.235 Base-Backbone interact. energy: 1.247 local terms energy: -215.816164 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -40.038 flat angles C4'-P-C4' energy: -48.440 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -691.448510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.448510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.448510 (E_RNA) where: Base-Base interactions energy: -484.367 where: short stacking energy: -208.872 Base-Backbone interact. energy: -1.666 local terms energy: -205.414944 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -59.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -655.968274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.968274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.968274 (E_RNA) where: Base-Base interactions energy: -437.085 where: short stacking energy: -207.035 Base-Backbone interact. energy: -0.150 local terms energy: -218.733088 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -30.906 tors. eta vs tors. theta energy: -64.080 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: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -628.330238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.330238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.330238 (E_RNA) where: Base-Base interactions energy: -439.144 where: short stacking energy: -194.447 Base-Backbone interact. energy: -1.008 local terms energy: -188.178343 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -37.715 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -53.023 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: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -589.187933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.187933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.187933 (E_RNA) where: Base-Base interactions energy: -393.913 where: short stacking energy: -184.828 Base-Backbone interact. energy: 0.932 local terms energy: -196.206349 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -44.972 flat angles P-C4'-P energy: -28.530 tors. eta vs tors. theta energy: -44.582 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: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -476.007546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.007546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.007546 (E_RNA) where: Base-Base interactions energy: -309.310 where: short stacking energy: -137.446 Base-Backbone interact. energy: -0.391 local terms energy: -166.306134 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -24.337 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: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -421.821214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.821214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.821214 (E_RNA) where: Base-Base interactions energy: -251.109 where: short stacking energy: -125.210 Base-Backbone interact. energy: -0.576 local terms energy: -170.136315 where: bonds (distance) C4'-P energy: -34.627 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -25.563 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: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -369.632465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.632465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.632465 (E_RNA) where: Base-Base interactions energy: -206.928 where: short stacking energy: -107.192 Base-Backbone interact. energy: -0.503 local terms energy: -162.201261 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -22.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -207.609626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.609626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.609626 (E_RNA) where: Base-Base interactions energy: -78.185 where: short stacking energy: -78.248 Base-Backbone interact. energy: -0.253 local terms energy: -129.171733 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -5.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -188.671573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.671573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.671573 (E_RNA) where: Base-Base interactions energy: -70.835 where: short stacking energy: -63.049 Base-Backbone interact. energy: 2.616 local terms energy: -120.452658 where: bonds (distance) C4'-P energy: -37.536 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: 0.607 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: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -676.372602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.372602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.372602 (E_RNA) where: Base-Base interactions energy: -465.284 where: short stacking energy: -191.540 Base-Backbone interact. energy: -0.229 local terms energy: -210.860275 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -53.754 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: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -659.219184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.219184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.219184 (E_RNA) where: Base-Base interactions energy: -450.801 where: short stacking energy: -197.002 Base-Backbone interact. energy: -0.055 local terms energy: -208.362672 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -57.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -668.990108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.990108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.990108 (E_RNA) where: Base-Base interactions energy: -460.342 where: short stacking energy: -208.595 Base-Backbone interact. energy: -0.656 local terms energy: -207.991598 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -55.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -648.694616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.694616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.694616 (E_RNA) where: Base-Base interactions energy: -451.962 where: short stacking energy: -190.060 Base-Backbone interact. energy: -0.605 local terms energy: -196.127266 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -38.592 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -55.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -593.568677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.568677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.568677 (E_RNA) where: Base-Base interactions energy: -391.489 where: short stacking energy: -180.708 Base-Backbone interact. energy: 0.404 local terms energy: -202.483873 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -39.270 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -53.357 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: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -499.883511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.883511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.883511 (E_RNA) where: Base-Base interactions energy: -323.964 where: short stacking energy: -156.396 Base-Backbone interact. energy: -0.518 local terms energy: -175.401582 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -412.022057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.022057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.022057 (E_RNA) where: Base-Base interactions energy: -249.755 where: short stacking energy: -131.349 Base-Backbone interact. energy: -1.005 local terms energy: -161.262385 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -35.974 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -400.753329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.753329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.753329 (E_RNA) where: Base-Base interactions energy: -234.039 where: short stacking energy: -103.613 Base-Backbone interact. energy: -0.145 local terms energy: -166.569692 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -36.358 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -18.398 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: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -201.840587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.840587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.840587 (E_RNA) where: Base-Base interactions energy: -71.490 where: short stacking energy: -61.167 Base-Backbone interact. energy: -0.081 local terms energy: -130.269392 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -4.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -193.403111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.403111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.403111 (E_RNA) where: Base-Base interactions energy: -72.210 where: short stacking energy: -67.728 Base-Backbone interact. energy: -0.364 local terms energy: -120.828351 where: bonds (distance) C4'-P energy: -33.827 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -11.190 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: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -679.765885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.765885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.765885 (E_RNA) where: Base-Base interactions energy: -457.200 where: short stacking energy: -207.990 Base-Backbone interact. energy: -1.755 local terms energy: -220.810385 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -39.912 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -60.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -683.478717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.478717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.478717 (E_RNA) where: Base-Base interactions energy: -459.009 where: short stacking energy: -211.977 Base-Backbone interact. energy: -0.914 local terms energy: -223.555938 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -46.425 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -61.129 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: 484 Temperature: 1.000000 Total energy: -644.550872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.550872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.550872 (E_RNA) where: Base-Base interactions energy: -435.712 where: short stacking energy: -189.181 Base-Backbone interact. energy: -1.305 local terms energy: -207.533802 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -56.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -657.250525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.250525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.250525 (E_RNA) where: Base-Base interactions energy: -457.114 where: short stacking energy: -192.980 Base-Backbone interact. energy: -0.220 local terms energy: -199.916556 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -40.133 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -54.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -587.726783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.726783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.726783 (E_RNA) where: Base-Base interactions energy: -389.438 where: short stacking energy: -183.831 Base-Backbone interact. energy: -0.253 local terms energy: -198.035474 where: bonds (distance) C4'-P energy: -38.955 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -521.441090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.441090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.441090 (E_RNA) where: Base-Base interactions energy: -334.732 where: short stacking energy: -171.209 Base-Backbone interact. energy: -0.482 local terms energy: -186.227592 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -45.742 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: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -416.404363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.404363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.404363 (E_RNA) where: Base-Base interactions energy: -251.518 where: short stacking energy: -119.325 Base-Backbone interact. energy: 3.506 local terms energy: -168.393075 where: bonds (distance) C4'-P energy: -37.386 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -25.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -370.210351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.210351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.210351 (E_RNA) where: Base-Base interactions energy: -237.098 where: short stacking energy: -114.421 Base-Backbone interact. energy: -0.784 local terms energy: -132.328174 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -14.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -199.651263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.651263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.651263 (E_RNA) where: Base-Base interactions energy: -73.807 where: short stacking energy: -64.949 Base-Backbone interact. energy: -0.615 local terms energy: -125.228682 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -16.649 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: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -206.346608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.346608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.346608 (E_RNA) where: Base-Base interactions energy: -89.469 where: short stacking energy: -69.535 Base-Backbone interact. energy: 0.373 local terms energy: -117.250620 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -5.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -688.870870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.870870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.870870 (E_RNA) where: Base-Base interactions energy: -481.248 where: short stacking energy: -192.898 Base-Backbone interact. energy: -0.607 local terms energy: -207.016393 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -39.395 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -53.125 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: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -684.823704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.823704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.823704 (E_RNA) where: Base-Base interactions energy: -463.479 where: short stacking energy: -204.960 Base-Backbone interact. energy: -1.239 local terms energy: -220.106238 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -49.923 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -57.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -629.746551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.746551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.746551 (E_RNA) where: Base-Base interactions energy: -436.335 where: short stacking energy: -170.185 Base-Backbone interact. energy: -0.143 local terms energy: -193.268428 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -39.261 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -43.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -647.723980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.723980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.723980 (E_RNA) where: Base-Base interactions energy: -462.042 where: short stacking energy: -199.668 Base-Backbone interact. energy: -1.142 local terms energy: -184.539608 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -55.355 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: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -584.227012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.227012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.227012 (E_RNA) where: Base-Base interactions energy: -394.120 where: short stacking energy: -171.960 Base-Backbone interact. energy: -0.213 local terms energy: -189.893615 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -45.846 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: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -522.026302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.026302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.026302 (E_RNA) where: Base-Base interactions energy: -350.777 where: short stacking energy: -156.831 Base-Backbone interact. energy: -1.236 local terms energy: -170.012865 where: bonds (distance) C4'-P energy: -32.981 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -45.740 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -31.707 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: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -380.684585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.684585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.684585 (E_RNA) where: Base-Base interactions energy: -229.159 where: short stacking energy: -102.120 Base-Backbone interact. energy: -1.816 local terms energy: -149.709150 where: bonds (distance) C4'-P energy: -34.700 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -17.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -409.702953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.702953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.702953 (E_RNA) where: Base-Base interactions energy: -253.439 where: short stacking energy: -122.321 Base-Backbone interact. energy: -0.585 local terms energy: -155.678899 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -23.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -215.198152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.198152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.198152 (E_RNA) where: Base-Base interactions energy: -102.356 where: short stacking energy: -75.906 Base-Backbone interact. energy: -0.011 local terms energy: -112.830333 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: -2.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -195.991468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.991468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.991468 (E_RNA) where: Base-Base interactions energy: -79.540 where: short stacking energy: -51.569 Base-Backbone interact. energy: 1.520 local terms energy: -117.971443 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -1.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -702.985569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.985569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.985569 (E_RNA) where: Base-Base interactions energy: -479.029 where: short stacking energy: -200.109 Base-Backbone interact. energy: -1.495 local terms energy: -222.460730 where: bonds (distance) C4'-P energy: -49.651 bonds (distance) P-C4' energy: -36.185 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -55.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -691.425668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.425668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.425668 (E_RNA) where: Base-Base interactions energy: -473.856 where: short stacking energy: -205.760 Base-Backbone interact. energy: -2.223 local terms energy: -215.346559 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -56.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -656.284611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.284611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.284611 (E_RNA) where: Base-Base interactions energy: -447.537 where: short stacking energy: -197.521 Base-Backbone interact. energy: -1.288 local terms energy: -207.458634 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -57.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -626.492692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.492692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.492692 (E_RNA) where: Base-Base interactions energy: -440.782 where: short stacking energy: -180.730 Base-Backbone interact. energy: -0.728 local terms energy: -184.983226 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -569.155143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.155143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.155143 (E_RNA) where: Base-Base interactions energy: -379.679 where: short stacking energy: -179.522 Base-Backbone interact. energy: -0.166 local terms energy: -189.309653 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -51.283 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: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -513.953856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.953856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.953856 (E_RNA) where: Base-Base interactions energy: -341.214 where: short stacking energy: -135.619 Base-Backbone interact. energy: -0.015 local terms energy: -172.724514 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -43.525 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -24.804 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: 7, replica: 7 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -409.368153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.368153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.368153 (E_RNA) where: Base-Base interactions energy: -245.911 where: short stacking energy: -116.554 Base-Backbone interact. energy: 0.002 local terms energy: -163.458446 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -23.900 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: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -354.851442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.851442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.851442 (E_RNA) where: Base-Base interactions energy: -216.891 where: short stacking energy: -109.956 Base-Backbone interact. energy: -0.505 local terms energy: -137.455909 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -18.735 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: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -192.465045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.465045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.465045 (E_RNA) where: Base-Base interactions energy: -74.731 where: short stacking energy: -45.238 Base-Backbone interact. energy: 0.214 local terms energy: -117.947975 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -5.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -198.639279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.639279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.639279 (E_RNA) where: Base-Base interactions energy: -79.419 where: short stacking energy: -59.757 Base-Backbone interact. energy: -0.687 local terms energy: -118.533249 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -686.164245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.164245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.164245 (E_RNA) where: Base-Base interactions energy: -484.128 where: short stacking energy: -202.336 Base-Backbone interact. energy: -0.908 local terms energy: -201.128990 where: bonds (distance) C4'-P energy: -38.846 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -56.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -673.662088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.662088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.662088 (E_RNA) where: Base-Base interactions energy: -457.635 where: short stacking energy: -195.651 Base-Backbone interact. energy: -0.832 local terms energy: -215.194418 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -52.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -653.824645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.824645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.824645 (E_RNA) where: Base-Base interactions energy: -443.377 where: short stacking energy: -193.088 Base-Backbone interact. energy: -1.534 local terms energy: -208.914208 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -45.477 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -57.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -602.167045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.167045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.167045 (E_RNA) where: Base-Base interactions energy: -407.506 where: short stacking energy: -201.137 Base-Backbone interact. energy: -0.070 local terms energy: -194.591085 where: bonds (distance) C4'-P energy: -36.172 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -58.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -623.570246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.570246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.570246 (E_RNA) where: Base-Base interactions energy: -431.699 where: short stacking energy: -182.639 Base-Backbone interact. energy: -0.307 local terms energy: -191.564473 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -54.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -503.264401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.264401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.264401 (E_RNA) where: Base-Base interactions energy: -334.535 where: short stacking energy: -142.708 Base-Backbone interact. energy: 3.145 local terms energy: -171.874668 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -35.660 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -420.695202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.695202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.695202 (E_RNA) where: Base-Base interactions energy: -278.119 where: short stacking energy: -130.092 Base-Backbone interact. energy: -0.053 local terms energy: -142.523248 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -364.007328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.007328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.007328 (E_RNA) where: Base-Base interactions energy: -219.805 where: short stacking energy: -109.789 Base-Backbone interact. energy: -1.684 local terms energy: -142.518273 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -18.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -283.340605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.340605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.340605 (E_RNA) where: Base-Base interactions energy: -157.220 where: short stacking energy: -77.276 Base-Backbone interact. energy: 0.385 local terms energy: -126.506059 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -4.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -209.534618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.534618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.534618 (E_RNA) where: Base-Base interactions energy: -93.689 where: short stacking energy: -74.273 Base-Backbone interact. energy: 0.221 local terms energy: -116.066321 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -2.370 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: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -690.334486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.334486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.334486 (E_RNA) where: Base-Base interactions energy: -479.077 where: short stacking energy: -190.294 Base-Backbone interact. energy: -0.958 local terms energy: -210.299352 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -41.572 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -49.628 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: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -673.130261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.130261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.130261 (E_RNA) where: Base-Base interactions energy: -453.181 where: short stacking energy: -202.742 Base-Backbone interact. energy: -0.695 local terms energy: -219.254882 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -57.331 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: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -657.217543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.217543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.217543 (E_RNA) where: Base-Base interactions energy: -446.722 where: short stacking energy: -191.872 Base-Backbone interact. energy: -0.580 local terms energy: -209.916129 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -617.613948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.613948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.613948 (E_RNA) where: Base-Base interactions energy: -402.529 where: short stacking energy: -198.912 Base-Backbone interact. energy: -0.157 local terms energy: -214.928308 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -41.970 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -59.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -615.724276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.724276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.724276 (E_RNA) where: Base-Base interactions energy: -438.052 where: short stacking energy: -182.254 Base-Backbone interact. energy: 0.997 local terms energy: -178.668866 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -452.504230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.504230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.504230 (E_RNA) where: Base-Base interactions energy: -283.136 where: short stacking energy: -128.438 Base-Backbone interact. energy: 1.383 local terms energy: -170.751187 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -24.773 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: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -428.736715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.736715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.736715 (E_RNA) where: Base-Base interactions energy: -260.607 where: short stacking energy: -127.972 Base-Backbone interact. energy: -1.218 local terms energy: -166.911762 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -27.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -306.870135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.870135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.870135 (E_RNA) where: Base-Base interactions energy: -173.008 where: short stacking energy: -88.118 Base-Backbone interact. energy: 2.616 local terms energy: -136.477564 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -45.876 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -288.507168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.507168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.507168 (E_RNA) where: Base-Base interactions energy: -151.173 where: short stacking energy: -88.394 Base-Backbone interact. energy: -0.915 local terms energy: -136.418407 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -13.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -195.504025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.504025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.504025 (E_RNA) where: Base-Base interactions energy: -61.938 where: short stacking energy: -54.697 Base-Backbone interact. energy: -0.607 local terms energy: -132.959018 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -12.250 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: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -686.357593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.357593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.357593 (E_RNA) where: Base-Base interactions energy: -480.805 where: short stacking energy: -193.487 Base-Backbone interact. energy: 1.377 local terms energy: -206.929582 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -48.288 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: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -672.999540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.999540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.999540 (E_RNA) where: Base-Base interactions energy: -454.692 where: short stacking energy: -180.926 Base-Backbone interact. energy: -1.440 local terms energy: -216.867620 where: bonds (distance) C4'-P energy: -42.721 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -57.687 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: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -640.454833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.454833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.454833 (E_RNA) where: Base-Base interactions energy: -427.681 where: short stacking energy: -186.984 Base-Backbone interact. energy: -0.102 local terms energy: -212.671322 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -54.345 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: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -608.975579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.975579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.975579 (E_RNA) where: Base-Base interactions energy: -421.496 where: short stacking energy: -179.226 Base-Backbone interact. energy: -1.982 local terms energy: -185.497349 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -42.286 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: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -587.570729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.570729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.570729 (E_RNA) where: Base-Base interactions energy: -393.472 where: short stacking energy: -185.347 Base-Backbone interact. energy: -0.725 local terms energy: -193.373380 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -49.314 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: 489 Temperature: 1.150000 Total energy: -453.203527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.203527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.203527 (E_RNA) where: Base-Base interactions energy: -288.545 where: short stacking energy: -137.549 Base-Backbone interact. energy: 0.097 local terms energy: -164.756010 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -443.339864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.339864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.339864 (E_RNA) where: Base-Base interactions energy: -279.575 where: short stacking energy: -118.015 Base-Backbone interact. energy: -1.051 local terms energy: -162.713645 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -11.693 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: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -351.206940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.206940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.206940 (E_RNA) where: Base-Base interactions energy: -204.446 where: short stacking energy: -111.441 Base-Backbone interact. energy: -0.740 local terms energy: -146.020560 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -19.324 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: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -297.531102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.531102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.531102 (E_RNA) where: Base-Base interactions energy: -176.342 where: short stacking energy: -91.331 Base-Backbone interact. energy: 3.090 local terms energy: -124.279319 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -9.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -200.384941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.384941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.384941 (E_RNA) where: Base-Base interactions energy: -86.158 where: short stacking energy: -69.005 Base-Backbone interact. energy: 1.167 local terms energy: -115.393020 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: 1.607 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: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -699.275349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.275349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.275349 (E_RNA) where: Base-Base interactions energy: -477.602 where: short stacking energy: -187.437 Base-Backbone interact. energy: -0.619 local terms energy: -221.054265 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -39.532 tors. eta vs tors. theta energy: -52.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -681.513258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.513258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.513258 (E_RNA) where: Base-Base interactions energy: -469.911 where: short stacking energy: -188.931 Base-Backbone interact. energy: -2.274 local terms energy: -209.328213 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -52.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -625.848708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.848708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.848708 (E_RNA) where: Base-Base interactions energy: -420.178 where: short stacking energy: -180.213 Base-Backbone interact. energy: 0.394 local terms energy: -206.065007 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -40.226 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -52.535 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: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -601.469643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.469643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.469643 (E_RNA) where: Base-Base interactions energy: -413.522 where: short stacking energy: -170.213 Base-Backbone interact. energy: -2.938 local terms energy: -185.009787 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -583.569704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.569704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.569704 (E_RNA) where: Base-Base interactions energy: -393.693 where: short stacking energy: -167.177 Base-Backbone interact. energy: -1.098 local terms energy: -188.778850 where: bonds (distance) C4'-P energy: -40.767 bonds (distance) P-C4' energy: -36.218 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -48.969 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: 6, replica: 10 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -467.558570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.558570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.558570 (E_RNA) where: Base-Base interactions energy: -291.278 where: short stacking energy: -149.033 Base-Backbone interact. energy: 1.326 local terms energy: -177.607007 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -430.260043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.260043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.260043 (E_RNA) where: Base-Base interactions energy: -275.123 where: short stacking energy: -126.567 Base-Backbone interact. energy: 1.087 local terms energy: -156.223616 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -21.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -351.643525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.643525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.643525 (E_RNA) where: Base-Base interactions energy: -212.837 where: short stacking energy: -106.619 Base-Backbone interact. energy: -0.376 local terms energy: -138.430828 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -23.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -281.089390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.089390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.089390 (E_RNA) where: Base-Base interactions energy: -145.250 where: short stacking energy: -69.563 Base-Backbone interact. energy: 0.387 local terms energy: -136.226092 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -8.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -184.620909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.620909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.620909 (E_RNA) where: Base-Base interactions energy: -60.190 where: short stacking energy: -40.075 Base-Backbone interact. energy: 0.833 local terms energy: -125.264394 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: 7.201 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: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -710.049043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.049043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.049043 (E_RNA) where: Base-Base interactions energy: -504.119 where: short stacking energy: -204.509 Base-Backbone interact. energy: 0.375 local terms energy: -206.305097 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -54.873 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: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -675.223348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.223348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.223348 (E_RNA) where: Base-Base interactions energy: -462.489 where: short stacking energy: -206.606 Base-Backbone interact. energy: 1.135 local terms energy: -213.868978 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -39.424 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -57.807 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: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -648.673821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.673821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.673821 (E_RNA) where: Base-Base interactions energy: -445.145 where: short stacking energy: -201.996 Base-Backbone interact. energy: -0.988 local terms energy: -202.540642 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -618.893625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.893625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.893625 (E_RNA) where: Base-Base interactions energy: -429.501 where: short stacking energy: -182.783 Base-Backbone interact. energy: 0.570 local terms energy: -189.962893 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -41.939 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -594.604706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.604706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.604706 (E_RNA) where: Base-Base interactions energy: -397.877 where: short stacking energy: -185.672 Base-Backbone interact. energy: -0.275 local terms energy: -196.453216 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -51.253 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: 10 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -471.906027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.906027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.906027 (E_RNA) where: Base-Base interactions energy: -302.746 where: short stacking energy: -147.534 Base-Backbone interact. energy: -0.981 local terms energy: -168.178894 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -30.232 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: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -439.816059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.816059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.816059 (E_RNA) where: Base-Base interactions energy: -271.229 where: short stacking energy: -116.768 Base-Backbone interact. energy: 0.091 local terms energy: -168.678205 where: bonds (distance) C4'-P energy: -41.739 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -24.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -360.482152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.482152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.482152 (E_RNA) where: Base-Base interactions energy: -211.731 where: short stacking energy: -99.152 Base-Backbone interact. energy: -0.303 local terms energy: -148.447877 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -283.198316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.198316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.198316 (E_RNA) where: Base-Base interactions energy: -157.178 where: short stacking energy: -88.852 Base-Backbone interact. energy: -0.752 local terms energy: -125.267768 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -25.798 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: 491 Temperature: 1.350000 Total energy: -172.049914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.049914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.049914 (E_RNA) where: Base-Base interactions energy: -81.631 where: short stacking energy: -51.785 Base-Backbone interact. energy: -0.958 local terms energy: -89.460594 where: bonds (distance) C4'-P energy: -31.335 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: 12.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -701.474641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.474641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.474641 (E_RNA) where: Base-Base interactions energy: -484.956 where: short stacking energy: -197.886 Base-Backbone interact. energy: 0.529 local terms energy: -217.047302 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -57.101 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: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -676.402176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.402176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.402176 (E_RNA) where: Base-Base interactions energy: -473.455 where: short stacking energy: -202.427 Base-Backbone interact. energy: -1.564 local terms energy: -201.383516 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -41.326 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -59.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -630.012149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.012149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.012149 (E_RNA) where: Base-Base interactions energy: -430.196 where: short stacking energy: -205.688 Base-Backbone interact. energy: -2.307 local terms energy: -197.509659 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -55.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -620.633651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.633651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.633651 (E_RNA) where: Base-Base interactions energy: -412.067 where: short stacking energy: -180.985 Base-Backbone interact. energy: -0.445 local terms energy: -208.121858 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -36.293 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -57.530 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: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -575.797568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.797568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.797568 (E_RNA) where: Base-Base interactions energy: -381.609 where: short stacking energy: -168.612 Base-Backbone interact. energy: -0.393 local terms energy: -193.796047 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -47.550 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: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -468.991271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.991271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.991271 (E_RNA) where: Base-Base interactions energy: -290.045 where: short stacking energy: -129.285 Base-Backbone interact. energy: -1.289 local terms energy: -177.657882 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -37.599 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -365.868965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.868965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.868965 (E_RNA) where: Base-Base interactions energy: -230.635 where: short stacking energy: -109.542 Base-Backbone interact. energy: -1.078 local terms energy: -134.155977 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -40.038 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -23.341 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: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -383.585701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.585701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.585701 (E_RNA) where: Base-Base interactions energy: -254.761 where: short stacking energy: -118.825 Base-Backbone interact. energy: 0.108 local terms energy: -128.932193 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -14.562 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: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -315.412152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.412152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.412152 (E_RNA) where: Base-Base interactions energy: -183.902 where: short stacking energy: -103.052 Base-Backbone interact. energy: -0.383 local terms energy: -131.126954 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -212.464630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.464630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.464630 (E_RNA) where: Base-Base interactions energy: -92.508 where: short stacking energy: -62.416 Base-Backbone interact. energy: 2.903 local terms energy: -122.859635 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -36.781 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -2.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -699.847317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.847317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.847317 (E_RNA) where: Base-Base interactions energy: -476.555 where: short stacking energy: -193.506 Base-Backbone interact. energy: -0.422 local terms energy: -222.870081 where: bonds (distance) C4'-P energy: -42.282 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -55.007 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: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -679.057596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.057596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.057596 (E_RNA) where: Base-Base interactions energy: -462.656 where: short stacking energy: -203.478 Base-Backbone interact. energy: -0.242 local terms energy: -216.159592 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -58.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -645.337098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.337098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.337098 (E_RNA) where: Base-Base interactions energy: -441.019 where: short stacking energy: -189.309 Base-Backbone interact. energy: -0.709 local terms energy: -203.608998 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -29.456 tors. eta vs tors. theta energy: -55.020 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: 5 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -630.800786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.800786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.800786 (E_RNA) where: Base-Base interactions energy: -436.305 where: short stacking energy: -181.087 Base-Backbone interact. energy: -0.455 local terms energy: -194.040403 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -29.630 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -597.479808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.479808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.479808 (E_RNA) where: Base-Base interactions energy: -400.154 where: short stacking energy: -183.536 Base-Backbone interact. energy: -0.113 local terms energy: -197.212884 where: bonds (distance) C4'-P energy: -41.712 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -45.962 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -481.680111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.680111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.680111 (E_RNA) where: Base-Base interactions energy: -307.936 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.293 local terms energy: -173.450982 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -36.815 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -377.789860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.789860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.789860 (E_RNA) where: Base-Base interactions energy: -217.114 where: short stacking energy: -113.109 Base-Backbone interact. energy: -0.802 local terms energy: -159.873838 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -30.366 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: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -380.659130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.659130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.659130 (E_RNA) where: Base-Base interactions energy: -232.390 where: short stacking energy: -108.761 Base-Backbone interact. energy: -1.364 local terms energy: -146.905565 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -21.896 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: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -331.405546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.405546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.405546 (E_RNA) where: Base-Base interactions energy: -195.356 where: short stacking energy: -111.253 Base-Backbone interact. energy: 0.105 local terms energy: -136.153722 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -197.006751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.006751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.006751 (E_RNA) where: Base-Base interactions energy: -85.677 where: short stacking energy: -33.289 Base-Backbone interact. energy: -0.704 local terms energy: -110.625571 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -17.983 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: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -694.567172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.567172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.567172 (E_RNA) where: Base-Base interactions energy: -481.459 where: short stacking energy: -192.948 Base-Backbone interact. energy: -1.179 local terms energy: -211.929391 where: bonds (distance) C4'-P energy: -40.877 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -52.831 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: 2, replica: 6 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -666.334314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.334314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.334314 (E_RNA) where: Base-Base interactions energy: -458.921 where: short stacking energy: -194.005 Base-Backbone interact. energy: -0.981 local terms energy: -206.432207 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -30.236 tors. eta vs tors. theta energy: -52.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -640.295524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.295524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.295524 (E_RNA) where: Base-Base interactions energy: -441.916 where: short stacking energy: -180.420 Base-Backbone interact. energy: -0.111 local terms energy: -198.268631 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -619.314906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.314906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.314906 (E_RNA) where: Base-Base interactions energy: -416.170 where: short stacking energy: -185.315 Base-Backbone interact. energy: -0.516 local terms energy: -202.629209 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -52.541 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: 494 Temperature: 1.100000 Total energy: -618.340591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.340591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.340591 (E_RNA) where: Base-Base interactions energy: -423.170 where: short stacking energy: -192.045 Base-Backbone interact. energy: -0.594 local terms energy: -194.576753 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -49.123 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: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -462.452164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.452164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.452164 (E_RNA) where: Base-Base interactions energy: -302.744 where: short stacking energy: -135.657 Base-Backbone interact. energy: 0.202 local terms energy: -159.910001 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -25.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -377.607112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.607112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.607112 (E_RNA) where: Base-Base interactions energy: -228.860 where: short stacking energy: -122.059 Base-Backbone interact. energy: -0.033 local terms energy: -148.713817 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -362.504472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.504472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.504472 (E_RNA) where: Base-Base interactions energy: -206.971 where: short stacking energy: -112.321 Base-Backbone interact. energy: 0.569 local terms energy: -156.102426 where: bonds (distance) C4'-P energy: -35.104 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -37.130 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -364.204703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.204703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.204703 (E_RNA) where: Base-Base interactions energy: -235.265 where: short stacking energy: -114.493 Base-Backbone interact. energy: -0.672 local terms energy: -128.267062 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -13.964 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: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -211.781683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.781683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.781683 (E_RNA) where: Base-Base interactions energy: -103.761 where: short stacking energy: -68.956 Base-Backbone interact. energy: 1.562 local terms energy: -109.582432 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -1.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -687.812472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.812472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.812472 (E_RNA) where: Base-Base interactions energy: -478.226 where: short stacking energy: -193.132 Base-Backbone interact. energy: -0.698 local terms energy: -208.888829 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -54.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -677.872790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.872790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.872790 (E_RNA) where: Base-Base interactions energy: -486.147 where: short stacking energy: -197.193 Base-Backbone interact. energy: -1.272 local terms energy: -190.453923 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -54.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -640.410131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.410131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.410131 (E_RNA) where: Base-Base interactions energy: -430.568 where: short stacking energy: -188.701 Base-Backbone interact. energy: 0.101 local terms energy: -209.943307 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -30.208 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -621.102546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.102546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.102546 (E_RNA) where: Base-Base interactions energy: -412.249 where: short stacking energy: -191.270 Base-Backbone interact. energy: -0.969 local terms energy: -207.884178 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -45.837 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -589.674648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.674648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.674648 (E_RNA) where: Base-Base interactions energy: -407.348 where: short stacking energy: -168.536 Base-Backbone interact. energy: -0.397 local terms energy: -181.929685 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -36.457 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -43.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -540.963153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.963153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.963153 (E_RNA) where: Base-Base interactions energy: -369.345 where: short stacking energy: -196.682 Base-Backbone interact. energy: -0.021 local terms energy: -171.596905 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -48.606 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: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -384.960736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.960736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.960736 (E_RNA) where: Base-Base interactions energy: -240.833 where: short stacking energy: -119.642 Base-Backbone interact. energy: -0.232 local terms energy: -143.896097 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -36.075 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -14.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -358.290988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.290988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.290988 (E_RNA) where: Base-Base interactions energy: -209.110 where: short stacking energy: -110.825 Base-Backbone interact. energy: -1.030 local terms energy: -148.151282 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -26.150 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: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -343.106761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.106761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.106761 (E_RNA) where: Base-Base interactions energy: -201.333 where: short stacking energy: -95.872 Base-Backbone interact. energy: -2.226 local terms energy: -139.547205 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -15.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -178.967886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.967886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.967886 (E_RNA) where: Base-Base interactions energy: -57.659 where: short stacking energy: -35.837 Base-Backbone interact. energy: -1.431 local terms energy: -119.878364 where: bonds (distance) C4'-P energy: -34.180 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: 8.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -687.367734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.367734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.367734 (E_RNA) where: Base-Base interactions energy: -475.033 where: short stacking energy: -200.941 Base-Backbone interact. energy: 0.163 local terms energy: -212.498241 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -59.926 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: 8 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -664.738772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.738772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.738772 (E_RNA) where: Base-Base interactions energy: -453.921 where: short stacking energy: -195.844 Base-Backbone interact. energy: 0.507 local terms energy: -211.324151 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -44.922 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -53.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -636.390645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.390645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.390645 (E_RNA) where: Base-Base interactions energy: -435.435 where: short stacking energy: -185.922 Base-Backbone interact. energy: 1.123 local terms energy: -202.079045 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -53.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -622.257179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.257179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.257179 (E_RNA) where: Base-Base interactions energy: -415.767 where: short stacking energy: -183.174 Base-Backbone interact. energy: -0.532 local terms energy: -205.958390 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -56.052 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: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -553.164473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.164473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.164473 (E_RNA) where: Base-Base interactions energy: -365.008 where: short stacking energy: -174.823 Base-Backbone interact. energy: -0.365 local terms energy: -187.791171 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -600.119418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.119418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.119418 (E_RNA) where: Base-Base interactions energy: -403.168 where: short stacking energy: -182.541 Base-Backbone interact. energy: -0.316 local terms energy: -196.635231 where: bonds (distance) C4'-P energy: -41.407 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -50.408 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: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -432.392624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.392624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.392624 (E_RNA) where: Base-Base interactions energy: -285.120 where: short stacking energy: -125.654 Base-Backbone interact. energy: -0.213 local terms energy: -147.060391 where: bonds (distance) C4'-P energy: -33.586 bonds (distance) P-C4' energy: -38.098 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -20.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -396.809844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.809844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.809844 (E_RNA) where: Base-Base interactions energy: -244.072 where: short stacking energy: -117.457 Base-Backbone interact. energy: -0.802 local terms energy: -151.935693 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -22.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -352.740358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.740358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.740358 (E_RNA) where: Base-Base interactions energy: -214.875 where: short stacking energy: -104.312 Base-Backbone interact. energy: -1.388 local terms energy: -136.476506 where: bonds (distance) C4'-P energy: -33.566 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -12.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -186.720813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.720813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.720813 (E_RNA) where: Base-Base interactions energy: -82.797 where: short stacking energy: -50.518 Base-Backbone interact. energy: -1.469 local terms energy: -102.455242 where: bonds (distance) C4'-P energy: -33.063 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: 6.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -684.326051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.326051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.326051 (E_RNA) where: Base-Base interactions energy: -473.827 where: short stacking energy: -201.181 Base-Backbone interact. energy: -2.910 local terms energy: -207.588786 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -37.393 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -32.206 tors. eta vs tors. theta energy: -58.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -668.982548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.982548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.982548 (E_RNA) where: Base-Base interactions energy: -472.745 where: short stacking energy: -204.144 Base-Backbone interact. energy: 1.476 local terms energy: -197.714076 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -40.117 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -28.673 tors. eta vs tors. theta energy: -53.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -634.323488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.323488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.323488 (E_RNA) where: Base-Base interactions energy: -437.640 where: short stacking energy: -188.054 Base-Backbone interact. energy: -0.157 local terms energy: -196.526348 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -56.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -617.993970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.993970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.993970 (E_RNA) where: Base-Base interactions energy: -407.120 where: short stacking energy: -201.004 Base-Backbone interact. energy: 1.890 local terms energy: -212.763818 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -38.305 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -52.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -557.769060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.769060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.769060 (E_RNA) where: Base-Base interactions energy: -382.893 where: short stacking energy: -175.731 Base-Backbone interact. energy: 0.953 local terms energy: -175.828790 where: bonds (distance) C4'-P energy: -39.333 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -47.519 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: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -598.856761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.856761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.856761 (E_RNA) where: Base-Base interactions energy: -399.814 where: short stacking energy: -177.324 Base-Backbone interact. energy: -0.561 local terms energy: -198.482358 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -36.551 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -445.441324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.441324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.441324 (E_RNA) where: Base-Base interactions energy: -279.474 where: short stacking energy: -124.552 Base-Backbone interact. energy: -0.312 local terms energy: -165.655533 where: bonds (distance) C4'-P energy: -33.199 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -374.976964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.976964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.976964 (E_RNA) where: Base-Base interactions energy: -219.584 where: short stacking energy: -117.172 Base-Backbone interact. energy: -0.131 local terms energy: -155.262111 where: bonds (distance) C4'-P energy: -34.959 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -23.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -370.246643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.246643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.246643 (E_RNA) where: Base-Base interactions energy: -222.991 where: short stacking energy: -115.871 Base-Backbone interact. energy: 0.157 local terms energy: -147.412192 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -26.140 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: 497 Temperature: 1.350000 Total energy: -170.992893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.992893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.992893 (E_RNA) where: Base-Base interactions energy: -59.782 where: short stacking energy: -39.691 Base-Backbone interact. energy: 0.365 local terms energy: -111.575792 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: 8.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -672.359040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.359040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.359040 (E_RNA) where: Base-Base interactions energy: -449.070 where: short stacking energy: -193.663 Base-Backbone interact. energy: -0.292 local terms energy: -222.997203 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -53.693 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: 2, replica: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -662.997268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.997268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.997268 (E_RNA) where: Base-Base interactions energy: -463.819 where: short stacking energy: -195.515 Base-Backbone interact. energy: -1.638 local terms energy: -197.540856 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -57.372 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: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -643.364966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.364966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.364966 (E_RNA) where: Base-Base interactions energy: -442.589 where: short stacking energy: -188.326 Base-Backbone interact. energy: -0.017 local terms energy: -200.758737 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -43.259 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -58.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -618.152941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.152941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.152941 (E_RNA) where: Base-Base interactions energy: -408.421 where: short stacking energy: -198.874 Base-Backbone interact. energy: -0.409 local terms energy: -209.323312 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -62.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -630.508745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.508745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.508745 (E_RNA) where: Base-Base interactions energy: -429.639 where: short stacking energy: -192.698 Base-Backbone interact. energy: -2.022 local terms energy: -198.847478 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -35.364 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -58.687 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: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -568.037718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.037718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.037718 (E_RNA) where: Base-Base interactions energy: -382.164 where: short stacking energy: -167.675 Base-Backbone interact. energy: 1.777 local terms energy: -187.651507 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -45.688 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: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -381.334722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.334722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.334722 (E_RNA) where: Base-Base interactions energy: -211.831 where: short stacking energy: -108.838 Base-Backbone interact. energy: -0.602 local terms energy: -168.902407 where: bonds (distance) C4'-P energy: -42.885 bonds (distance) P-C4' energy: -40.274 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -20.390 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: 8, replica: 7 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -419.207312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.207312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.207312 (E_RNA) where: Base-Base interactions energy: -284.408 where: short stacking energy: -126.420 Base-Backbone interact. energy: 0.446 local terms energy: -135.245322 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -23.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -362.085694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.085694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.085694 (E_RNA) where: Base-Base interactions energy: -227.316 where: short stacking energy: -99.908 Base-Backbone interact. energy: -0.981 local terms energy: -133.788761 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -16.551 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: 3 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -189.984972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.984972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.984972 (E_RNA) where: Base-Base interactions energy: -79.433 where: short stacking energy: -51.485 Base-Backbone interact. energy: -1.058 local terms energy: -109.494809 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: 3.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -696.575711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.575711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.575711 (E_RNA) where: Base-Base interactions energy: -470.668 where: short stacking energy: -203.084 Base-Backbone interact. energy: -0.042 local terms energy: -225.864969 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -54.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -660.862306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.862306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.862306 (E_RNA) where: Base-Base interactions energy: -450.686 where: short stacking energy: -184.180 Base-Backbone interact. energy: 0.327 local terms energy: -210.503263 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -647.156985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.156985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.156985 (E_RNA) where: Base-Base interactions energy: -441.574 where: short stacking energy: -173.707 Base-Backbone interact. energy: 0.830 local terms energy: -206.413057 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -51.406 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: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -613.871564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.871564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.871564 (E_RNA) where: Base-Base interactions energy: -406.095 where: short stacking energy: -191.136 Base-Backbone interact. energy: -0.569 local terms energy: -207.207909 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -51.846 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: 1 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -644.056352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.056352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.056352 (E_RNA) where: Base-Base interactions energy: -434.590 where: short stacking energy: -201.301 Base-Backbone interact. energy: 0.180 local terms energy: -209.646265 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -62.756 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: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -551.166661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.166661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.166661 (E_RNA) where: Base-Base interactions energy: -375.662 where: short stacking energy: -158.580 Base-Backbone interact. energy: 0.885 local terms energy: -176.389026 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -43.341 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: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -414.115412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.115412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.115412 (E_RNA) where: Base-Base interactions energy: -255.306 where: short stacking energy: -120.897 Base-Backbone interact. energy: -0.307 local terms energy: -158.501872 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -29.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -432.877484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.877484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.877484 (E_RNA) where: Base-Base interactions energy: -285.925 where: short stacking energy: -118.055 Base-Backbone interact. energy: 1.881 local terms energy: -148.833192 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -22.241 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: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -364.076589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.076589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.076589 (E_RNA) where: Base-Base interactions energy: -231.147 where: short stacking energy: -126.817 Base-Backbone interact. energy: -0.203 local terms energy: -132.726467 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -41.443 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -178.145834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.145834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.145834 (E_RNA) where: Base-Base interactions energy: -71.171 where: short stacking energy: -65.619 Base-Backbone interact. energy: 0.473 local terms energy: -107.448058 where: bonds (distance) C4'-P energy: -31.884 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -0.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -686.701595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.701595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.701595 (E_RNA) where: Base-Base interactions energy: -471.412 where: short stacking energy: -194.464 Base-Backbone interact. energy: -0.687 local terms energy: -214.602461 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -53.904 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: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -670.120196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.120196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.120196 (E_RNA) where: Base-Base interactions energy: -460.445 where: short stacking energy: -198.533 Base-Backbone interact. energy: -1.061 local terms energy: -208.614271 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -36.491 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -62.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -631.725513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.725513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.725513 (E_RNA) where: Base-Base interactions energy: -438.390 where: short stacking energy: -194.890 Base-Backbone interact. energy: -0.480 local terms energy: -192.855496 where: bonds (distance) C4'-P energy: -33.539 bonds (distance) P-C4' energy: -35.764 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -641.584064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.584064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.584064 (E_RNA) where: Base-Base interactions energy: -430.400 where: short stacking energy: -199.780 Base-Backbone interact. energy: -0.352 local terms energy: -210.832363 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -41.484 flat angles C4'-P-C4' energy: -44.760 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -60.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -647.473192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.473192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.473192 (E_RNA) where: Base-Base interactions energy: -448.814 where: short stacking energy: -206.102 Base-Backbone interact. energy: -1.280 local terms energy: -197.378705 where: bonds (distance) C4'-P energy: -34.312 bonds (distance) P-C4' energy: -35.168 flat angles C4'-P-C4' energy: -46.330 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -60.412 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: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -548.814260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.814260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.814260 (E_RNA) where: Base-Base interactions energy: -370.084 where: short stacking energy: -167.394 Base-Backbone interact. energy: 0.526 local terms energy: -179.257060 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -35.453 flat angles C4'-P-C4' energy: -39.201 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -430.900381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.900381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.900381 (E_RNA) where: Base-Base interactions energy: -266.034 where: short stacking energy: -132.847 Base-Backbone interact. energy: -0.596 local terms energy: -164.270675 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -31.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -375.180674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.180674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.180674 (E_RNA) where: Base-Base interactions energy: -229.293 where: short stacking energy: -101.003 Base-Backbone interact. energy: -0.425 local terms energy: -145.462568 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -22.370 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: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -356.306713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.306713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.306713 (E_RNA) where: Base-Base interactions energy: -202.479 where: short stacking energy: -97.687 Base-Backbone interact. energy: -0.595 local terms energy: -153.233042 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -26.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -189.138982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.138982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.138982 (E_RNA) where: Base-Base interactions energy: -87.272 where: short stacking energy: -52.385 Base-Backbone interact. energy: 0.495 local terms energy: -102.362118 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: 4.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -680.296109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.296109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.296109 (E_RNA) where: Base-Base interactions energy: -462.333 where: short stacking energy: -192.426 Base-Backbone interact. energy: -0.740 local terms energy: -217.223169 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -681.100050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.100050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.100050 (E_RNA) where: Base-Base interactions energy: -484.776 where: short stacking energy: -209.603 Base-Backbone interact. energy: -0.392 local terms energy: -195.932144 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -44.667 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -54.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -625.382991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.382991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.382991 (E_RNA) where: Base-Base interactions energy: -427.021 where: short stacking energy: -179.144 Base-Backbone interact. energy: -0.051 local terms energy: -198.311320 where: bonds (distance) C4'-P energy: -42.986 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -54.618 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: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -637.581895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.581895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.581895 (E_RNA) where: Base-Base interactions energy: -442.842 where: short stacking energy: -190.912 Base-Backbone interact. energy: -0.881 local terms energy: -193.858586 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -39.700 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -56.070 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: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -618.514257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.514257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.514257 (E_RNA) where: Base-Base interactions energy: -426.604 where: short stacking energy: -196.618 Base-Backbone interact. energy: -2.498 local terms energy: -189.412250 where: bonds (distance) C4'-P energy: -39.874 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -57.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -552.229385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.229385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.229385 (E_RNA) where: Base-Base interactions energy: -361.595 where: short stacking energy: -167.431 Base-Backbone interact. energy: -0.538 local terms energy: -190.096429 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -424.067185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.067185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.067185 (E_RNA) where: Base-Base interactions energy: -266.161 where: short stacking energy: -124.177 Base-Backbone interact. energy: -0.380 local terms energy: -157.526296 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -15.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -384.900131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.900131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.900131 (E_RNA) where: Base-Base interactions energy: -227.862 where: short stacking energy: -115.693 Base-Backbone interact. energy: 1.536 local terms energy: -158.574899 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -31.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -391.808566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.808566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.808566 (E_RNA) where: Base-Base interactions energy: -229.473 where: short stacking energy: -112.063 Base-Backbone interact. energy: -0.392 local terms energy: -161.943349 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -20.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -193.815282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.815282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.815282 (E_RNA) where: Base-Base interactions energy: -94.462 where: short stacking energy: -60.243 Base-Backbone interact. energy: 1.200 local terms energy: -100.553989 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: 3.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 36486689 moves confirmed later: 41231258 all moves confirmed: 77717947 percent of confirmed moves: 9.714743 current total energy: -611.794347 recalc. total energy: -611.794347 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 32328823 moves confirmed later: 35908158 all moves confirmed: 68236981 percent of confirmed moves: 8.529623 current total energy: -603.645707 recalc. total energy: -603.645707 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 32848539 moves confirmed later: 36443225 all moves confirmed: 69291764 percent of confirmed moves: 8.661471 current total energy: -583.543260 recalc. total energy: -583.543260 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 32898305 moves confirmed later: 36330187 all moves confirmed: 69228492 percent of confirmed moves: 8.653562 current total energy: -563.697876 recalc. total energy: -563.697876 replica 4 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 35748849 moves confirmed later: 40334229 all moves confirmed: 76083078 percent of confirmed moves: 9.510385 current total energy: -567.135230 recalc. total energy: -567.135230 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 54282616 moves confirmed later: 64233911 all moves confirmed: 118516527 percent of confirmed moves: 14.814566 current total energy: -507.374141 recalc. total energy: -507.374141 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 53194028 moves confirmed later: 62801344 all moves confirmed: 115995372 percent of confirmed moves: 14.499422 current total energy: -397.217992 recalc. total energy: -397.217992 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 55150704 moves confirmed later: 65492531 all moves confirmed: 120643235 percent of confirmed moves: 15.080404 current total energy: -271.697232 recalc. total energy: -271.697232 replica 2 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 56560173 moves confirmed later: 67235911 all moves confirmed: 123796084 percent of confirmed moves: 15.474510 current total energy: -287.544979 recalc. total energy: -287.544979 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 66947770 moves confirmed later: 80675247 all moves confirmed: 147623017 percent of confirmed moves: 18.452877 current total energy: -123.091341 recalc. total energy: -123.091341 out arg RESULTS//1/mir214-b4ee0f54_01 Time of doing 8000000 iterations: 5727.867 seconds